Fig. 3. (a–c) Snapshots of the CtFD simulation of laser-beam irradiation: (a) Top, (b) longitudinal vertical cross-sectional, and (c) transversal vertical cross-sectional views. (d) z-position of the solid/liquid interface during melting and solidification.

Solute segregation in a rapidly solidified Hastelloy-X Ni-based superalloy during laser powder bed fusion investigated by phase-field simulations and computational thermal-fluid dynamics

Masayuki Okugawa ab, Kenji Saito a, Haruki Yoshima a, Katsuhiko Sawaizumi a, Sukeharu Nomoto c, Makoto Watanabe c, Takayoshi Nakano ab, Yuichiro Koizumi abShow moreAdd to MendeleyShareCite

https://doi.org/10.1016/j.addma.2024.104079

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Abstract

Solute segregation significantly affects material properties and is a critical issue in the laser powder-bed fusion (LPBF) additive manufacturing (AM) of Ni-based superalloys. To the best of our knowledge, this is the first study to demonstrate a computational thermal-fluid dynamics (CtFD) simulation coupled multi-phase-field (MPF) simulation with a multicomponent-composition model of Ni-based superalloy to predict solute segregation under solidification conditions in LPBF. The MPF simulation of the Hastelloy-X superalloy reproduced the experimentally observed submicron-sized cell structure. Significant solute segregations were formed within interdendritic regions during solidification at high cooling rates of up to 10K s-1, a characteristic feature of LPBF. Solute segregation caused a decrease in the solidus temperature (TS), with a reduction of up to 30.4 K, which increases the risk of liquation cracks during LPBF. In addition, the segregation triggers the formation of carbide phases, which increases the susceptibility to ductility dip cracking. Conversely, we found that the decrease in TS is suppressed at the melt-pool boundary regions, where re-remelting occurs during the stacking of the layer above. Controlling the re-remelting behavior is deemed to be crucial for designing crack-free alloys. Thus, we demonstrated that solute segregation at the various interfacial regions of Ni-based multicomponent alloys can be predicted by the conventional MPF simulation. The design of crack-free Ni-based superalloys can be expedited by MPF simulations of a broad range of element combinations and their concentrations in multicomponent Ni-based superalloys.

Graphical abstract

Keywords

Laser powder-bed fusion, Hastelloy-X Nickel-based superalloy, solute element segregation, computational thermal-fluid dynamics simulation, phase-field method

1. Introduction

Additive manufacturing (AM) technologies have attracted considerable attention as they allow us to easily build three-dimensional (3D) parts with complex geometries. Among the wide range of available AM techniques, laser powder-bed fusion (LPBF) has emerged as a preferred technique for metal AM [1][2][3][4][5]. In LPBF, metal products are built layer-by-layer by scanning laser, which fuse metal powder particles into bulk solids.

Significant attempts have been made to integrate LPBF techniques within the aerospace industry, with a particular focus on weldable Ni-based superalloys, such as IN718 [6][7][8], IN625 [9][10], and Hastelloy-X (HX) [11][12][13][14]. Non-weldable alloys, such as IN738LC [15][16] and CMSX-4 [1][17] are also suitable for their sufficient creep resistance under higher temperature conditions. However, non-weldable alloys are difficult to build using LPBF because of their susceptibility to cracking during the process. In general, a macro solute-segregation during solidification is suppressed by the rapid cooling conditions (up to 108 K s-1) unique to the LPBF process [18]. However, the solute segregation still occurs in the interdendritic regions that are smaller than the micrometer scale [5][19][20][21]; these regions are suggested to be related to the hot cracks in LPBF-fabricated parts. Therefore, an understanding of solute segregation is essential for the fabrication of reliable LPBF-fabricated parts while avoiding cracks.

The multiphase-field (MPF) method has gained popularity for modeling the microstructure evolution and solute segregation under rapid cooling conditions [5][20][21][22][23][24][25][26][27][28]. Moreover, quantifiable predictions have been achieved by combining the MPF method with temperature distribution analysis methods such as the finite-element method (FEM) [20] and computational thermal-fluid dynamics (CtFD) simulations [28]. These aforementioned studies have used binary-approximated multicomponent systems, such as Ni–Nb binary alloys, to simulate IN718 alloys. While MPF simulations using binary alloy systems can effectively reproduce microstructure formations and segregation behaviors, the binary approximation might be affected by the chemical interactions between the removed solute elements in the target multicomponent alloy. The limit of absolute stability predicted by the Mullins-Sekerka theory [29] is also crucial because the limit velocity is close to the solidification rate in the LPBF process and is different in multicomponent and binary-approximated systems. The difference between the solidus and liquidus temperatures, ΔT0, directly determines the absolute stability according to the Mullins-Sekerka theory. For example, the ΔT0 values of IN718 and its binary-approximated Ni–5 wt.%Nb alloy are 134 K [28] and 71 K [30], respectively. The solidification rate compared to the limit of absolute stability, i.e., the relative non-equilibrium of solidification, changes by simplification of the system. It is therefore important to use the composition of the actual multicomponent system in such simulations. However, to the best of our knowledge, there is no MPF simulation using a multicomponent model coupled with a temperature analysis simulation to predict solute segregation in a Ni-based superalloy.

In this study, we demonstrate that the conventional MPF model can reproduce experimentally observed dendritic structures by performing a phase-field simulation using the temperature distribution obtained by a CtFD simulation of a multicomponent Ni-based alloy (conventional solid-solution hardening-type HX). The MPF simulation revealed that the segregation behavior of solute elements largely depends on the regions of the melt pool, such as the cell boundary, the interior of the melt-pool boundary, and heat-affected regions. The sensitivities of the various interfaces to liquation and solidification cracks are compared based on the predicted concentration distributions. Moreover, the feasibility of using the conventional MPF model for LPBF is discussed in terms of the absolute stability limit.

2. Methods

2.1. Laser-beam irradiation experiments

Rolled and recrystallized HX ingots with dimensions of 20 × 50 × 10 mm were used as the specimens for laser-irradiation experiments. The specimens were irradiated with a laser beam scanned along straight lines of 10 mm in length using a laser AM machine (EOS 290 M, EOS) equipped with a 400 W Yb-fiber laser. Irradiation was performed with a beam power of P = 300 W and a scanning speed of V = 600 mm s-1, which are the conditions generally used in the LPBF fabrication of Ni-based superalloy [8]. The corresponding line energy was 0.5 J mm-1. The samples were cut perpendicular to the beam-scanning direction for cross-sectional observation using a field-emission scanning electron microscope (FE-SEM, JEOL JSM 6500). Crystal orientation analysis was performed by electron backscatter diffraction (EBSD). The sizes of each crystal grain and their aspect ratios were evaluated by analyzing the EBSD data.

2.2. CtFD simulation

CtFD simulations of the laser-beam irradiation of HX were performed using a 3D thermo-fluid analysis software (Flow Science FLOW-3D® with Flow-3D Weld module). A Gaussian heat source model was used, in which the irradiation intensity distribution of the beam is regarded as a symmetrical Gaussian distribution over the entire beam. The distribution of the beam irradiation intensity is expressed by the following equation.(1)q̇=2ηPπR2exp−2r2R2.

Here, P is the power, R is the effective beam radius, r is the actual beam radius, and η is the beam absorption rate of the substrate. To improve the accuracy of the model, η was calculated by assuming multiple reflections using the Fresnel equation:(2)�=1−121+1−�cos�21+1+�cos�2+�2−2�cos�+2cos2��2+2�cos�+2cos2�.

ε is the Fresnel coefficient and θ is the incident angle of the laser. A local laser melt causes the vaporization of the material and results in a high vapor pressure. This vapor pressure acts as a recoil pressure on the surface, pushing the weld pool down. The recoil pressure is reproduced using the following equation.(3)precoil=Ap0exp∆HLVRTV1−TVT.

Here, p0 is the atmospheric pressure, ∆HLV is the latent heat of vaporization, R is the gas constant, and TV is the boiling point at the saturated vapor pressure. A is a ratio coefficient that is generally assumed to be 0.54, indicating that the recoil pressure due to evaporation is 54% of the vapor pressure at equilibrium on the liquid surface.

Table 1 shows the parameters used in the simulations. Most parameters were evaluated using an alloy physical property calculation software (Sente software JMatPro v11). The values in a previously published study [31] were used for the emissivity and the Stefan–Boltzmann constant, and the values for pure Ni [32] were used for the heat of vaporization and vaporization temperatures. The Fresnel coefficient, which determines the beam absorption efficiency, was used as a fitting parameter to reproduce the morphology of the experimentally observed melt region, and a Fresnel coefficient of 0.12 was used in this study.

Table 1. Parameters used in the CtFD simulations.

ParameterSymbolValueReference
Density at 298.15 Kρ8.24 g cm-3[]
Liquidus temperatureTL1628.15 K[]
Solidus temperatureTS1533.15 K[]
Viscosity at TLη6.8 g m-1 s-1[]
Specific heat at 298.15 KCP0.439 J g-1 K-1[]
Thermal conductivity at 298.15 Kλ10.3 W m-1 K-1[]
Surface tension at TLγL1.85 J m-2[]
Temperature coefficient of surface tensiondγL/dT–2.5 × 10−4 J m-2 K-1[]
EmissivityΕ0.27[31]
Stefan–Boltzmann constantσ5.67 × 10-8 W m-2 K-4[31]
Heat of fusionΔHSL2.76 × 102 J g-1[32]
Heat of vaporizationΔHLV4.29 × 10J g-1[32]
Vaporization temperatureTV3110 K[32]

Calculated using JMatPro v11.

The dimensions of the computational domain of the numerical model were 4.0 mm in the beam-scanning direction, 0.4 mm in width, and 0.3 mm in height. A uniform mesh size of 10 μm was applied throughout the computational domain. The boundary condition of continuity was applied to all boundaries except for the top surface. The temperature was initially set to 300 K. P and V were set to their experimental values, i.e., 300 W and 600 mm s-1, respectively. Solidification conditions based on the temperature gradient, G, the solidification rate, R, and the cooling rate were evaluated, and the obtained temperature distribution was used in the MPF simulations.

2.3. MPF simulation

Two-dimensional MPF simulations weakly coupled with the CtFD simulation were performed using the Microstructure Evolution Simulation Software (MICRESS) [33][34][35][36][37] with the TQ-Interface for Thermo-Calc [38]. A simplified HX alloy composition of Ni-21.4Cr-17.6Fe-0.46Mn-8.80Mo-0.39Si-0.50W-1.10Co-0.08 C (mass %) was used in this study. The Gibbs free energy and diffusion coefficient of the system were calculated using the TCNI9 thermodynamic database [39] and the MOBNi5 mobility database [40]. Τhe equilibrium phase diagram calculated using Thermo-Calc indicates that the face-centered cubic (FCC) and σ phases appear as the equilibrium solid phases [19]. However, according to the time-temperature-transformation (TTT) diagram [41], the phases are formed after the sample is maintained for tens of hours in a temperature range of 1073 to 1173 K. Therefore, only the liquid and FCC phases were assumed to appear in the MPF simulations. The simulation domain was 5 × 100 μm, and the grid size Δx and interface width were set to 0.025 and 0.1 µm, respectively. The interfacial mobility between the solid and liquid phases was set to 1.0 × 10-8 m4 J-1 s-1. Initially, one crystalline nucleus with a [100] crystal orientation was placed at the left bottom of the simulation domain, with the liquid phase occupying the remainder of the domain. The model was solidified under the temperature field distribution obtained by the CtFD simulation. The concentration distribution and crystal orientation of the solidified model were examined. The primary dendrite arm space (PDAS) was compared to the experimental PDAS measured by the cross-sectional SEM observation.

In an actual LPBF process, solidified layers are remelted and resolidified during the stacking of the one layer above, thereby greatly affecting solute element distributions in those regions. Therefore, remelting and resolidification simulations were performed to examine the effect of remelting on solute segregation. The solidified model was remelted and resolidified by applying a time-dependent temperature field shifted by 60 μm in the height direction, assuming reheating during the stacking of the upper layer (i.e., the upper 40 μm region of the simulation box was remelted and resolidified). The changes in the composition distribution and formed microstructure were investigated.

3. Results

3.1. Experimental observation of melt pool

Fig. 1 shows a cross-sectional optical microscopy image and corresponding inverse pole figure (IPF) orientation maps obtained from the laser-melted region of HX. The dashed line indicates the fusion line. A deep melted region was formed by keyhole-mode melting due to the vaporization of the metal and resultant recoil pressure. Epitaxial growth from the unmelted region was observed. Columnar crystal grains with an average diameter of 5.46 ± 0.32 μm and an aspect ratio of 3.61 ± 0.13 appeared at the melt regions (Figs. 1b–1d). In addition, crystal grains growing in the z direction could be observed in the lower center.

Fig. 1

Fig. 2a shows a cross-sectional backscattering electron image (BEI) obtained from the laser-melted region indicated by the black square in Fig. 1a. The bright particles with a diameter of approximately 2 μm observed outside the melt pool. It is well known that M6C, M23C6, σ, and μ precipitate phases are formed in Hastelloy-X [41]. These precipitates mainly consisted of Mo, Cr, Fe, and Ni; The μ and M6C phases are rich in Mo, while the σ and M23C6 phases are rich in Cr. The SEM energy dispersive X-ray spectroscopy analysis suggested that the bright particles are the stable precipitates as shown in Fig. S2 and Table S1. Conversely, there are no carbides in the melt pool. This suggests that the cooling rate is extremely high during LPBF, which prevents the formation of a stable carbide during solidification. Figs. 2b–2f show magnified BEI images at different height positions indicated in Fig. 2a. Bright regions are observed between the cells, which become fragmentary at the center of the melt pool, as indicated by the yellow arrow heads in Figs. 2e and 2f.

Fig. 2

3.2. CtFD simulation

Figs. 3a–3c show snapshots of the CtFD simulation of HX at 2.72 ms, with the temperature indicated in color. A melt pool with an elongated teardrop shape formed and keyhole-mode melting was observed at the front of the melt region. The cooling rate, temperature gradient (G), and solidification rate (R) were evaluated from the temporal change in the temperature distribution of the CtFD simulation results. The z-position of the solid/liquid interface during the melting and solidification processes is shown in Fig. 3d. The interface goes down rapidly during melting and then rises during solidification. The MPF simulation of the microstructure formation during solidification was performed using the temperature distribution. Moreover, the microstructure formation process during the fabrication of the upper layer was investigated by remelting and resolidifying the solidified layer using the same temperature distribution with a 60 μm upward shift, corresponding to the layer thickness commonly used in the LPBF of Ni-based superalloys.

Fig. 3

Figs. 4a–4c show the changes in the cooling rate, temperature gradient, and solidification rate in the center line of the melt pool parallel to the z direction. To output the solidification conditions at the solid/liquid interface in the melt pool, only the data of the mesh where the solid phase ratio was close to 0.5 were plotted. Solidification occurred where the cooling rate was in the range of 2.1 × 105–1.6 × 10K s-1G was in the range of 3.6 × 105–1.9 × 10K m-1, and R was in the range of 8.2 × 10−2–6.3 × 10−1 m s-1. The cooling rate was the highest near the fusion line and decreased as the interface approached the center of the melt region (Fig. 4a). G also exhibited the highest value in the regions near the fusion line and decreased throughout the solid/liquid interface toward the center of the melt pool (Fig. 4b). R had the lowest value near the fusion line and increased as the interface approached the center of the melt region (Fig. 4c).

Fig. 4

3.3. MPF simulations coupled with CtFD simulation

MPF simulations of solidification, remelting, and resolidification were performed using the temperature-time distribution obtained by the CtFD simulation. Fig. 5 shows the MPF solidified models colored by phase and Mo concentration. All the computational domains show the FCC phase after the solidification (Fig. 5a). Dendrites grew parallel to the heat flow direction, and solute segregations were observed in the interdendritic regions. At the bottom of the melt pool (Fig. 5d), planar interface growth occurred before the formation of primary dendrites. The bottom of the melt pool is the turning point of the solid/liquid interface from the downward motion in melting to the upward motion in solidification. Thus, the solidification rate at the boundary is zero, and is extremely low immediately above the molt-pool boundary. Here, the lower limit of the solidification rate (R) for dendritic growth can be represented by the constitutional supercooling criterion [29]Vcs = (G × DL) / ΔT, and planar interface growth occurs at R < VcsDL and ΔT denote the diffusion coefficient in the liquid and the equilibrium freezing range, respectively. The results suggest that planar interface growth occurs at the bottom of the melt pool, resulting in a dark region with a different solute element distribution. Some of the primary dendrites were diminished by competition with other dendrites. In addition, secondary dendrite arms could be seen in the upper regions (Fig. 5c), where solidification occurred at a lower cooling rate. The fragmentation of the solute segregation near the secondary dendrite arms is similar to that observed in the experimental melt pool shown in Figs. 2e and 2f, and the secondary dendrite arms are suggested to have appeared at the center of the melt region. Fig. 6 shows the PDASs measured from the MPF simulation models, compared to the experimental PDASs measured by the cross-sectional SEM observation of the laser-melted regions (Fig. 2). The PDAS obtained by the MPF simulation become larger as the solidification progress. Ghosh et al. [21] evident by the phase-field method that the PDAS decreases as the cooling rate increases under the rapid cooling conditions obtained by the finite element analysis. In this study, the cooling rate was decreased as the interface approached the center of the melt region (Fig. 4a), and the trends in PDAS changes with respect to cooling rate is same as the reported trend [21]. The simulated trends of the PDAS with the position in the melt pool agreed well with the experimental trends. However, all PDASs in the simulation were larger than those observed in the experiment at the same positions. Ode et al. [42] reported that PDAS differences between 2D and 3D MPF simulations can be represented by PDAS2D = 1.12 × PDAS3D owing to differences in the effects of the interfacial energy and diffusivity. We also performed 2D and 3D MPF simulations under the solidification conditions of G = 1.94 × 10K m-1 and R = 0.82 m s-1 (Fig. S1), and found that the PDAS from the 2D MPF simulation was 1.26 times larger than that from the 3D simulation. Therefore, the cell structure obtained by the CtFD simulation coupled with the 2D MPF simulation agreed well with the experimental results over the entire melt pool region considering the dimensional effects.

Fig. 5
Fig. 6

Fig. 7b1 and 7c1 show the concentration profiles of the solidified model along the growth direction indicated by dashed lines in Fig. 7a. The differences in concentrations from the alloy composition are also shown in Fig. 7b2 and 7c2. Cr, Mo, C, Mn, and W were segregated to the interdendritic regions, while Si, Fe, and Co were depressed. The solute segregation behavior agrees with the experimentally observation [43] and the prediction by the Scheil-Gulliver simulation [19]. Segregation occurred to the highest degree in Mo, while the ratio of segregation to the alloy composition was remarkable in C. The concentration fluctuations correlated with the position in the melt pool and decreased at the center of the melt pool, which was suggested to correspond to the lower cooling rate in this region. Conversely, droplets that appeared between secondary dendrite arms in the upper regions of the simulation domain exhibited a locally high segregation of solute elements, with the same amount of segregation as that at the bottom of the melt pool.

Fig. 7

3.4. Remelting and resolidification simulation

The solidified model was subjected to remelting and resolidification conditions by shifting the temperature profile upward by 60 µm to reveal the effect of reheating on the solute segregation behavior. Figs. 8a and 8b shows the simulation domains of the HX model after resolidification, colored by phase and Mo concentration. The magnified MPF models during the resolidification of the regions indicated by rectangles in Figs. 8a and 8b are also shown as Figs. 8c and 8d. Dendrites grew from the bottom of the remelted region, with the segregation of solute elements occurring in the interdendritic regions. The entire domain become the FCC phase after the resolidification, as shown in Fig. 8a. The bottom of the remelted regions exhibited a different microstructure, and Mo was depressed at the remelted regions, rather than the interdendritic regions. The different solute segregation behavior [44] and the microstructure formation [45] at the melt pool boundary is also observed in LPBF manufactured 316 L stainless steel. We found that this microstructure was formed by further remelting during the resolidification process, which is shown in Fig. 9. Here, the solidified HX model was heated, and the interdendritic regions were preferentially melted while concentration fluctuations were maintained (Fig. 9a1 and 9a2). Subsequently, planer interface growth occurs near the melt pool boundary where the solidification rate is almost zero, and the dendrites outside of the boundary are grown epitaxially (Fig. 9b1 and 9b2). However, these remelted again because of the temperature rise (Fig. 9c1 and 9c2, and the temperature-time profile shown in Fig. 9e). The remelted regions then cooled and solidified with the abnormal solute segregations (Fig. 9d1 and 9d2). Then, dendrite grows from amplified fluctuations under the solidification rate larger than the criterion of constitutional supercooling (Fig. 9d1, 9d2, and Fig. 8d). It has been reported [46][47] that temperature rising owning to latent heat affects microstructure formation: phase-field simulations of a Ni–Al binary alloy suggest that the release of latent heat during solidification increases the average temperature of the system [46] and strongly influences the solidification conditions [47]. In this study, the release of latent heat during solidification is considered in CtFD simulations for calculating the temperature distribution, and the temperature increase is suggested to have also occurred due to the release of latent heat.

Fig. 8
Fig. 9

Fig. 10b1 and 10c1 show the solute element concentration line profiles of the resolidified model along the growth direction indicated by dashed lines in Fig. 10a. Fig. 10b2 and 10c2 show the corresponding differences in concentration from the alloy composition. The segregation behavior of solute elements at the interdendritic regions (Fig. 10b1 and 10b2) was the same as that in the solidified model (Figs. 7b1 and 7b2). Here, Cr, Mo, C, Mn, and W were segregated to the interdendritic regions, while Si, Fe, and Co were depressed. However, the concentration fluctuations at the interdendritic regions were larger than those in the solidified model. Moreover, the segregation of the outside of the melt pool, i.e., the heat-affected zone, was remarkable throughout remelting and resolidification. Different segregation behaviors were observed in the re-remelted region: Mo, Si, Mn, and W were segregated, while Ni, Fe, and Co were depressed. These solute segregations caused by remelting are expected to heavily influence the crack behavior.

Fig. 10

4. Discussion

4.1. Effect of segregation of solute elements on liquation cracking susceptibility

Strong solute segregation was observed between the interdendritic regions of the solidified alloy (Fig. 7). In addition, the solute segregation behavior was significantly affected by remelting and resolidification and varied across the alloy. Solute segregation can be categorized by the regions shown in Fig. 11a1–11a4, namely the cell boundary (Fig. 11a1), interior of the melt-pool boundary (Fig. 11a2), re-remelted regions (Fig. 11a3), and heat-affected regions (Fig. 11a4). The concentration profiles of these regions are shown in Fig. 11b1–11b4. Solute segregation was the highest in the cell boundary region. The solute segregation in the heat-affected region was almost the same as that in the cell boundary region, but seemed to have been attenuated by reheating during remelting and resolidification. The interior of the melt-pool boundary region also had the same tendency for solute segregation. However, the amount of Cr segregation was smaller than that of Mo. A decrease in the Cr concentration was also mitigated, and the concentration remained the same as that in the alloy composition. Fig. 11c1–11c4 show the chemical potentials of the solute elements for the FCC phase at 1073 K calculated using the compositions of those interfacial regions. All the interfacial regions showed non-constant chemical potentials for each element along the perpendicular direction, but the fluctuations of the chemical potentials differed by the type of interfaces. In particular, the fluctuation of the chemical potential of C at the cell boundary region was the largest, suggesting it can be relaxed easily by heat treatment. On the other hand, the fluctuations of the other elements in all the regions were small. The solute segregations are most likely to remain after the heat treatment and are supposed to affect the cracking susceptibilities.

Fig. 11

The solidus temperatures TS, the difference between the liquidus and solidus temperatures (i.e., the brittle temperature range (BTR)), and the fractions of the equilibrium precipitate phases at 1073 K of the interfacial regions were calculated as the liquation, solidification, and ductility dip cracking susceptibilities, respectively. At the cell boundary (Fig. 12a1), interior of the melt-pool boundary (Fig. 12a1), and heat-affected regions (Fig. 12a1), the internal and interfacial regions exhibited higher and lower TS compared to that of the alloy composition, respectively. The lowest Ts was obtained with the composition at the cell boundary region, which is the largest solute-segregated region. It has been suggested that strong segregations of solute elements in LPBF lead to liquation cracks [16]. This study also supports this suggestion, and liquation cracks are more likely to occur at the interfacial regions indicated by predicting the solute segregation behavior using the MPF model. Additionally, the BTRs of the cell boundary, interior of the melt-pool boundary, and heat-affected regions were wider at the interdendritic regions, and solidification cracks were also likely to occur in these regions. Moreover, within the solute segregation regions, the fraction of the precipitate phases in these interfacial regions was larger than that calculated using the alloy composition (Fig. 12c1, 12c2, and 12c4). This indicates that ductility dip cracking is also likely to occur at the cell boundary, interior of the melt-pool boundary, and in heat-affected regions. Contrarily, we found that the re-remelted region exhibited a higher TS and smaller BTR even in the interfacial region (Fig. 12a3 and 12b3), where the solute segregation behavior was different from that of the other regions. In addition, the re-remelting region exhibited less precipitation compared with the other segregated regions (Fig. 12c3). The re-remelting caused by the latent heat can attenuate solute segregation, prevent Ts from decreasing, decrease the BTR, and decrease the amount of precipitate phases. Alloys with a large amount of latent heat are expected to increase the re-remelting region, thereby decreasing the susceptibility to liquation and ductility dip cracks due to solute element segregation. This can be a guide for designing alloys for the LPBF process. As mentioned in Section 3.4, the microstructure [45] and the solute segregation behavior [44] at the melt pool boundary of LPBF-manufactured 316 L stainless steel are observed, and they are different from that of the interdendritic regions. Experimental observations of the solute segregation behavior in the LPBF-fabricated Ni-based alloys are currently underway.

Fig. 12

4.2. Applicability of the conventional MPF simulation to microstructure formation under LPBF

As the solidification growth rate increases, segregation coefficients approach 1, and the fluctuation of the solid/liquid interface is suppressed by the interfacial tension. The interface growth occurs in a flat fashion instead of having a cellular morphology at a velocity above the absolute stability limit, Ras, predicted by the Mullins-Sekerka theory [29]Ras = (ΔT0 DL) / (k Γ) where ΔT0DLk, and Γ are the difference between the liquidus and solidus temperatures, equilibrium segregation coefficient, the diffusivity of liquid, and the Gibbs-Thomson coefficient, respectively.

The Ras of HX was calculated using the equation and the thermodynamic parameters obtained by the TCNI9 thermodynamic database [39]. The calculated Ras of HX was 3.9 m s-1 and is ten times larger than that of the Ni–Nb alloy (approximately 0.4 m s-1[20]. The HX alloy was solidified under R values in the range of 8.2 × 10−2–6.3 × 10−1 m s-1. The theoretically calculated criterion is larger than the evaluated R, and is in agreement with the experiment in which dendritic growth is observed in the melt pool (Fig. 5). In contrast, Karayagiz et al. [20] reported that the R of the Ni–Nb binary alloy under LPBF was as high as approximately 2 m s-1, and planar interface growth was observed to be predominant under the high-growth-rate conditions. These experimentally observed microstructures agree well with the prediction by the Mullins-Sekerka theory about the relationship between the morphology and solidification rates.

In this study, the solidification microstructure formed by the laser-beam irradiation of an HX multicomponent Ni-based superalloy was reproduced by a conventional MPF simulation, in which the system was assumed to be in a quasi-equilibrium condition. Boussinot et al. [24] also suggested that the conventional phase-field model can be applied to simulate the microstructure of an IN718 multicomponent Ni-based superalloy in LPBF. In contrast, Kagayaski et al. [20] suggested that the conventional MPF simulation cannot be applied to the solidification of the Ni-Nb binary alloy system and that the finite interface dissipation model proposed by Steinbach et al. [48][49] is necessary to simulate the high solidification rates observed in LPBF. The difference in the applicability of the conventional MPF method to HX and Ni–Nb binary alloys is presumed to arise from the differences in the non-equilibrium degree of these systems under the high solidification rates of LPBF. The results suggest that Ras can be used as a simple index to apply the conventional MPF model for solidification in LPBF. Solidification becomes a non-equilibrium process as the solidification rate approaches the limit of absolute stability, Ras. In this study, the solidification of the HX multicomponent system occurred under a relatively low solidification rate compared to Ras, and the microstructure of the conventional MPF model was successfully reproduced in the physical experiment. However, note that the limit of absolute stability predicted by the Mullins-Sekerka theory was originally proposed for solidification in a binary alloy system, and further investigation is required to consider its applicability to multicomponent alloy systems. Moreover, the fast solidification, such as in the LPBF process, causes segregation coefficient approaching a value of 1 [20][21][25] corresponds to a diffusion length that is on the order of the atomic interface thickness. When the segregation coefficient approaches 1, solute undercooling disappears; hence, there is no driving force to amplify fluctuations regardless of whether interfacial tension is present. This phenomenon should be further investigated in future studies.

5. Conclusions

We simulated solute segregation in a multicomponent HX alloy under the LPBF process by an MPF simulation using the temperature distributions obtained by a CtFD simulation. We set the parameters of the CtFD simulation to match the melt pool shape formed in the laser-irradiation experiment and found that solidification occurred under high cooling rates of up to 1.6 × 10K s-1.

MPF simulations using the temperature distributions from CtFD simulation could reproduce the experimentally observed PDAS and revealed that significant solute segregation occurred at the interdendritic regions. Equilibrium thermodynamic calculations using the alloy compositions of the segregated regions when considering crack sensitivities suggested a decrease in the solidus temperature and an increase in the amount of carbide precipitation, thereby increasing the susceptibility to liquation and ductility dip cracks in these regions. Notably, these changes were suppressed at the melt-pool boundary region, where re-remelting occurred during the stacking of the layer above. This effect can be used to achieve a novel in-process segregation attenuation.

Our study revealed that a conventional MPF simulation weakly coupled with a CtFD simulation can be used to study the solidification of multicomponent alloys in LPBF, contrary to the cases of binary alloys investigated in previous studies. We discussed the applicability of the conventional MPF model to the LPBF process in terms of the limit of absolute stability, Ras, and suggested that alloys with a high limit velocity, i.e., multicomponent alloys, can be simulated using the conventional MPF model even under the high solidification velocity conditions of LPBF.

CRediT authorship contribution statement

Masayuki Okugawa: Writing – review & editing, Writing – original draft, Visualization, Validation, Software, Methodology, Investigation, Formal analysis, Data curation, Conceptualization. Takayoshi Nakano: Writing – review & editing, Validation, Supervision, Funding acquisition. Yuichiro Koizumi: Writing – review & editing, Visualization, Validation, Supervision, Project administration, Methodology, Investigation, Funding acquisition, Formal analysis, Data curation, Conceptualization. Sukeharu Nomoto: Writing – review & editing, Validation, Investigation. Makoto Watanabe: Writing – review & editing, Validation, Supervision, Funding acquisition. Katsuhiko Sawaizumi: Validation, Software, Investigation, Formal analysis, Data curation. Kenji Saito: Visualization, Validation, Software, Methodology, Investigation, Formal analysis, Data curation. Haruki Yoshima: Visualization, Validation, Software, Investigation, Formal analysis, Data curation.

Declaration of Competing Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper

Acknowledgments

This work was partly supported by the Cabinet Office, Government of Japan, Cross-ministerial Strategic Innovation Promotion Program (SIP), “Materials Integration for Revolutionary Design System of Structural Materials,” (funding agency: The Japan Science and Technology Agency), by JSPS KAKENHI Grant Numbers 21H05018 and 21H05193, and by CREST Nanomechanics: Elucidation of macroscale mechanical properties based on understanding nanoscale dynamics for innovative mechanical materials (Grant Number: JPMJCR2194) from the Japan Science and Technology Agency (JST). The authors would like to thank Mr. H. Kawabata and Mr. K. Kimura for their technical support with the sample preparations and laser beam irradiation experiments.

Appendix A. Supplementary material

Download : Download Word document (654KB)

Supplementary material.

Data availability

Data will be made available on request.

References

Figure 5. Simulation of the molten pool under low-speed scanning (1.06 m/s). (a) Sequential solidification of the molten pool at the end of the melt track for laser powers of 190 and 340 W, respectively. (b) Recoil pressure on the molten pool at the keyhole for laser powers of 190 and 340 W, respectively. (c) The force diagram of the melt at the back of the keyhole at t = 750 μs in case B. (d) Temperature gradient at the solid–liquid interface of the molten pool at the moment the laser is deactivated in case A. (e) Temperature gradient at the solid–liquid interface of the molten pool at the moment the laser is deactivated in case B.

Revealing formation mechanism of end of processdepression in laser powder bed fusion by multiphysics meso-scale simulation

다중물리 메조 규모 시뮬레이션을 통해 레이저 분말층 융합에서 공정 종료의 함몰 형성 메커니즘 공개

Haodong Chen a,b, Xin Lin a,b,c, Yajing Sund, Shuhao Wanga,b, Kunpeng Zhu a,b,c and Binbin Dana,b

To link to this article: https://doi.org/10.1080/17452759.2024.2326599

ABSTRACT

Unintended end-of-process depression (EOPD) commonly occurs in laser powder bed fusion (LPBF), leading to poor surface quality and lower fatigue strength, especially for many implants. In this study, a high-fidelity multi-physics meso-scale simulation model is developed to uncover the forming mechanism of this defect. A defect-process map of the EOPD phenomenon is obtained using this simulation model. It is found that the EOPD formation mechanisms are different under distinct regions of process parameters. At low scanning speeds in keyhole mode, the long-lasting recoil pressure and the large temperature gradient easily induce EOPD. While at high scanning speeds in keyhole mode, the shallow molten pool morphology and the large solidification rate allow the keyhole to evolve into an EOPD quickly. Nevertheless, in the conduction mode, the Marangoni effects along with a faster solidification rate induce EOPD. Finally, a ‘step’ variable power strategy is proposed to optimise the EOPD defects for the case with high volumetric energy density at low scanning speeds. This work provides a profound understanding and valuable insights into the quality control of LPBF fabrication.

의도하지 않은 공정 종료 후 함몰(EOPD)은 LPBF(레이저 분말층 융합)에서 흔히 발생하며, 특히 많은 임플란트의 경우 표면 품질이 떨어지고 피로 강도가 낮아집니다. 본 연구에서는 이 결함의 형성 메커니즘을 밝히기 위해 충실도가 높은 다중 물리학 메조 규모 시뮬레이션 모델을 개발했습니다.

이 시뮬레이션 모델을 사용하여 EOPD 현상의 결함 프로세스 맵을 얻습니다. EOPD 형성 메커니즘은 공정 매개변수의 별개 영역에서 서로 다른 것으로 밝혀졌습니다.

키홀 모드의 낮은 스캔 속도에서는 오래 지속되는 반동 압력과 큰 온도 구배로 인해 EOPD가 쉽게 유발됩니다. 키홀 모드에서 높은 스캐닝 속도를 유지하는 동안 얕은 용융 풀 형태와 큰 응고 속도로 인해 키홀이 EOPD로 빠르게 진화할 수 있습니다.

그럼에도 불구하고 전도 모드에서는 더 빠른 응고 속도와 함께 마랑고니 효과가 EOPD를 유발합니다. 마지막으로, 낮은 스캐닝 속도에서 높은 체적 에너지 밀도를 갖는 경우에 대해 EOPD 결함을 최적화하기 위한 ‘단계’ 가변 전력 전략이 제안되었습니다.

이 작업은 LPBF 제조의 품질 관리에 대한 심오한 이해와 귀중한 통찰력을 제공합니다.

Figure 5. Simulation of the molten pool under low-speed scanning (1.06 m/s). (a) Sequential solidification of the molten pool at the
end of the melt track for laser powers of 190 and 340 W, respectively. (b) Recoil pressure on the molten pool at the keyhole for laser
powers of 190 and 340 W, respectively. (c) The force diagram of the melt at the back of the keyhole at t = 750 μs in case B. (d) Temperature gradient at the solid–liquid interface of the molten pool at the moment the laser is deactivated in case A. (e) Temperature
gradient at the solid–liquid interface of the molten pool at the moment the laser is deactivated in case B.
Figure 5. Simulation of the molten pool under low-speed scanning (1.06 m/s). (a) Sequential solidification of the molten pool at the end of the melt track for laser powers of 190 and 340 W, respectively. (b) Recoil pressure on the molten pool at the keyhole for laser powers of 190 and 340 W, respectively. (c) The force diagram of the melt at the back of the keyhole at t = 750 μs in case B. (d) Temperature gradient at the solid–liquid interface of the molten pool at the moment the laser is deactivated in case A. (e) Temperature gradient at the solid–liquid interface of the molten pool at the moment the laser is deactivated in case B.

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Lab-on-a-Chip 시스템의 혈류 역학에 대한 검토: 엔지니어링 관점

Review on Blood Flow Dynamics in Lab-on-a-Chip Systems: An Engineering Perspective

  • Bin-Jie Lai
  • Li-Tao Zhu
  • Zhe Chen*
  • Bo Ouyang*
  • , and 
  • Zheng-Hong Luo*

Abstract

다양한 수송 메커니즘 하에서, “LOC(lab-on-a-chip)” 시스템에서 유동 전단 속도 조건과 밀접한 관련이 있는 혈류 역학은 다양한 수송 현상을 초래하는 것으로 밝혀졌습니다.

본 연구는 적혈구의 동적 혈액 점도 및 탄성 거동과 같은 점탄성 특성의 역할을 통해 LOC 시스템의 혈류 패턴을 조사합니다. 모세관 및 전기삼투압의 주요 매개변수를 통해 LOC 시스템의 혈액 수송 현상에 대한 연구는 실험적, 이론적 및 수많은 수치적 접근 방식을 통해 제공됩니다.

전기 삼투압 점탄성 흐름에 의해 유발되는 교란은 특히 향후 연구 기회를 위해 혈액 및 기타 점탄성 유체를 취급하는 LOC 장치의 혼합 및 분리 기능 향상에 논의되고 적용됩니다. 또한, 본 연구는 보다 정확하고 단순화된 혈류 모델에 대한 요구와 전기역학 효과 하에서 점탄성 유체 흐름에 대한 수치 연구에 대한 강조와 같은 LOC 시스템 하에서 혈류 역학의 수치 모델링의 문제를 식별합니다.

전기역학 현상을 연구하는 동안 제타 전위 조건에 대한 보다 실용적인 가정도 강조됩니다. 본 연구는 모세관 및 전기삼투압에 의해 구동되는 미세유체 시스템의 혈류 역학에 대한 포괄적이고 학제적인 관점을 제공하는 것을 목표로 한다.

KEYWORDS: 

1. Introduction

1.1. Microfluidic Flow in Lab-on-a-Chip (LOC) Systems

Over the past several decades, the ability to control and utilize fluid flow patterns at microscales has gained considerable interest across a myriad of scientific and engineering disciplines, leading to growing interest in scientific research of microfluidics. 

(1) Microfluidics, an interdisciplinary field that straddles physics, engineering, and biotechnology, is dedicated to the behavior, precise control, and manipulation of fluids geometrically constrained to a small, typically submillimeter, scale. 

(2) The engineering community has increasingly focused on microfluidics, exploring different driving forces to enhance working fluid transport, with the aim of accurately and efficiently describing, controlling, designing, and applying microfluidic flow principles and transport phenomena, particularly for miniaturized applications. 

(3) This attention has chiefly been fueled by the potential to revolutionize diagnostic and therapeutic techniques in the biomedical and pharmaceutical sectorsUnder various driving forces in microfluidic flows, intriguing transport phenomena have bolstered confidence in sustainable and efficient applications in fields such as pharmaceutical, biochemical, and environmental science. The “lab-on-a-chip” (LOC) system harnesses microfluidic flow to enable fluid processing and the execution of laboratory tasks on a chip-sized scale. LOC systems have played a vital role in the miniaturization of laboratory operations such as mixing, chemical reaction, separation, flow control, and detection on small devices, where a wide variety of fluids is adapted. Biological fluid flow like blood and other viscoelastic fluids are notably studied among the many working fluids commonly utilized by LOC systems, owing to the optimization in small fluid sample volumed, rapid response times, precise control, and easy manipulation of flow patterns offered by the system under various driving forces. 

(4)The driving forces in blood flow can be categorized as passive or active transport mechanisms and, in some cases, both. Under various transport mechanisms, the unique design of microchannels enables different functionalities in driving, mixing, separating, and diagnosing blood and drug delivery in the blood. 

(5) Understanding and manipulating these driving forces are crucial for optimizing the performance of a LOC system. Such knowledge presents the opportunity to achieve higher efficiency and reliability in addressing cellular level challenges in medical diagnostics, forensic studies, cancer detection, and other fundamental research areas, for applications of point-of-care (POC) devices. 

(6)

1.2. Engineering Approach of Microfluidic Transport Phenomena in LOC Systems

Different transport mechanisms exhibit unique properties at submillimeter length scales in microfluidic devices, leading to significant transport phenomena that differ from those of macroscale flows. An in-depth understanding of these unique transport phenomena under microfluidic systems is often required in fluidic mechanics to fully harness the potential functionality of a LOC system to obtain systematically designed and precisely controlled transport of microfluids under their respective driving force. Fluid mechanics is considered a vital component in chemical engineering, enabling the analysis of fluid behaviors in various unit designs, ranging from large-scale reactors to separation units. Transport phenomena in fluid mechanics provide a conceptual framework for analytically and descriptively explaining why and how experimental results and physiological phenomena occur. The Navier–Stokes (N–S) equation, along with other governing equations, is often adapted to accurately describe fluid dynamics by accounting for pressure, surface properties, velocity, and temperature variations over space and time. In addition, limiting factors and nonidealities for these governing equations should be considered to impose corrections for empirical consistency before physical models are assembled for more accurate controls and efficiency. Microfluidic flow systems often deviate from ideal conditions, requiring adjustments to the standard governing equations. These deviations could arise from factors such as viscous effects, surface interactions, and non-Newtonian fluid properties from different microfluid types and geometrical layouts of microchannels. Addressing these nonidealities supports the refining of theoretical models and prediction accuracy for microfluidic flow behaviors.

The analytical calculation of coupled nonlinear governing equations, which describes the material and energy balances of systems under ideal conditions, often requires considerable computational efforts. However, advancements in computation capabilities, cost reduction, and improved accuracy have made numerical simulations using different numerical and modeling methods a powerful tool for effectively solving these complex coupled equations and modeling various transport phenomena. Computational fluid dynamics (CFD) is a numerical technique used to investigate the spatial and temporal distribution of various flow parameters. It serves as a critical approach to provide insights and reasoning for decision-making regarding the optimal designs involving fluid dynamics, even prior to complex physical model prototyping and experimental procedures. The integration of experimental data, theoretical analysis, and reliable numerical simulations from CFD enables systematic variation of analytical parameters through quantitative analysis, where adjustment to delivery of blood flow and other working fluids in LOC systems can be achieved.

Numerical methods such as the Finite-Difference Method (FDM), Finite-Element-Method (FEM), and Finite-Volume Method (FVM) are heavily employed in CFD and offer diverse approaches to achieve discretization of Eulerian flow equations through filling a mesh of the flow domain. A more in-depth review of numerical methods in CFD and its application for blood flow simulation is provided in Section 2.2.2.

1.3. Scope of the Review

In this Review, we explore and characterize the blood flow phenomena within the LOC systems, utilizing both physiological and engineering modeling approaches. Similar approaches will be taken to discuss capillary-driven flow and electric-osmotic flow (EOF) under electrokinetic phenomena as a passive and active transport scheme, respectively, for blood transport in LOC systems. Such an analysis aims to bridge the gap between physical (experimental) and engineering (analytical) perspectives in studying and manipulating blood flow delivery by different driving forces in LOC systems. Moreover, the Review hopes to benefit the interests of not only blood flow control in LOC devices but also the transport of viscoelastic fluids, which are less studied in the literature compared to that of Newtonian fluids, in LOC systems.

Section 2 examines the complex interplay between viscoelastic properties of blood and blood flow patterns under shear flow in LOC systems, while engineering numerical modeling approaches for blood flow are presented for assistance. Sections 3 and 4 look into the theoretical principles, numerical governing equations, and modeling methodologies for capillary driven flow and EOF in LOC systems as well as their impact on blood flow dynamics through the quantification of key parameters of the two driving forces. Section 5 concludes the characterized blood flow transport processes in LOC systems under these two forces. Additionally, prospective areas of research in improving the functionality of LOC devices employing blood and other viscoelastic fluids and potentially justifying mechanisms underlying microfluidic flow patterns outside of LOC systems are presented. Finally, the challenges encountered in the numerical studies of blood flow under LOC systems are acknowledged, paving the way for further research.

2. Blood Flow Phenomena

ARTICLE SECTIONS

Jump To


2.1. Physiological Blood Flow Behavior

Blood, an essential physiological fluid in the human body, serves the vital role of transporting oxygen and nutrients throughout the body. Additionally, blood is responsible for suspending various blood cells including erythrocytes (red blood cells or RBCs), leukocytes (white blood cells), and thrombocytes (blood platelets) in a plasma medium.Among the cells mentioned above, red blood cells (RBCs) comprise approximately 40–45% of the volume of healthy blood. 

(7) An RBC possesses an inherent elastic property with a biconcave shape of an average diameter of 8 μm and a thickness of 2 μm. This biconcave shape maximizes the surface-to-volume ratio, allowing RBCs to endure significant distortion while maintaining their functionality. 

(8,9) Additionally, the biconcave shape optimizes gas exchange, facilitating efficient uptake of oxygen due to the increased surface area. The inherent elasticity of RBCs allows them to undergo substantial distortion from their original biconcave shape and exhibits high flexibility, particularly in narrow channels.RBC deformability enables the cell to deform from a biconcave shape to a parachute-like configuration, despite minor differences in RBC shape dynamics under shear flow between initial cell locations. As shown in Figure 1(a), RBCs initiating with different resting shapes and orientations displaying display a similar deformation pattern 

(10) in terms of its shape. Shear flow induces an inward bending of the cell at the rear position of the rim to the final bending position, 

(11) resulting in an alignment toward the same position of the flow direction.

Figure 1. Images of varying deformation of RBCs and different dynamic blood flow behaviors. (a) The deforming shape behavior of RBCs at four different initiating positions under the same experimental conditions of a flow from left to right, (10) (b) RBC aggregation, (13) (c) CFL region. (18) Reproduced with permission from ref (10). Copyright 2011 Elsevier. Reproduced with permission from ref (13). Copyright 2022 The Authors, under the terms of the Creative Commons (CC BY 4.0) License https://creativecommons.org/licenses/by/4.0/. Reproduced with permission from ref (18). Copyright 2019 Elsevier.

The flexible property of RBCs enables them to navigate through narrow capillaries and traverse a complex network of blood vessels. The deformability of RBCs depends on various factors, including the channel geometry, RBC concentration, and the elastic properties of the RBC membrane. 

(12) Both flexibility and deformability are vital in the process of oxygen exchange among blood and tissues throughout the body, allowing cells to flow in vessels even smaller than the original cell size prior to deforming.As RBCs serve as major components in blood, their collective dynamics also hugely affect blood rheology. RBCs exhibit an aggregation phenomenon due to cell to cell interactions, such as adhesion forces, among populated cells, inducing unique blood flow patterns and rheological behaviors in microfluidic systems. For blood flow in large vessels between a diameter of 1 and 3 cm, where shear rates are not high, a constant viscosity and Newtonian behavior for blood can be assumed. However, under low shear rate conditions (0.1 s

–1) in smaller vessels such as the arteries and venules, which are within a diameter of 0.2 mm to 1 cm, blood exhibits non-Newtonian properties, such as shear-thinning viscosity and viscoelasticity due to RBC aggregation and deformability. The nonlinear viscoelastic property of blood gives rise to a complex relationship between viscosity and shear rate, primarily influenced by the highly elastic behavior of RBCs. A wide range of research on the transient behavior of the RBC shape and aggregation characteristics under varied flow circumstances has been conducted, aiming to obtain a better understanding of the interaction between blood flow shear forces from confined flows.

For a better understanding of the unique blood flow structures and rheological behaviors in microfluidic systems, some blood flow patterns are introduced in the following section.

2.1.1. RBC Aggregation

RBC aggregation is a vital phenomenon to be considered when designing LOC devices due to its impact on the viscosity of the bulk flow. Under conditions of low shear rate, such as in stagnant or low flow rate regions, RBCs tend to aggregate, forming structures known as rouleaux, resembling stacks of coins as shown in Figure 1(b). 

(13) The aggregation of RBCs increases the viscosity at the aggregated region, 

(14) hence slowing down the overall blood flow. However, when exposed to high shear rates, RBC aggregates disaggregate. As shear rates continue to increase, RBCs tend to deform, elongating and aligning themselves with the direction of the flow. 

(15) Such a dynamic shift in behavior from the cells in response to the shear rate forms the basis of the viscoelastic properties observed in whole blood. In essence, the viscosity of the blood varies according to the shear rate conditions, which are related to the velocity gradient of the system. It is significant to take the intricate relationship between shear rate conditions and the change of blood viscosity due to RBC aggregation into account since various flow driving conditions may induce varied effects on the degree of aggregation.

2.1.2. Fåhræus-Lindqvist Effect

The Fåhræus–Lindqvist (FL) effect describes the gradual decrease in the apparent viscosity of blood as the channel diameter decreases. 

(16) This effect is attributed to the migration of RBCs toward the central region in the microchannel, where the flow rate is higher, due to the presence of higher pressure and asymmetric distribution of shear forces. This migration of RBCs, typically observed at blood vessels less than 0.3 mm, toward the higher flow rate region contributes to the change in blood viscosity, which becomes dependent on the channel size. Simultaneously, the increase of the RBC concentration in the central region of the microchannel results in the formation of a less viscous region close to the microchannel wall. This region called the Cell-Free Layer (CFL), is primarily composed of plasma. 

(17) The combination of the FL effect and the following CFL formation provides a unique phenomenon that is often utilized in passive and active plasma separation mechanisms, involving branched and constriction channels for various applications in plasma separation using microfluidic systems.

2.1.3. Cell-Free Layer Formation

In microfluidic blood flow, RBCs form aggregates at the microchannel core and result in a region that is mostly devoid of RBCs near the microchannel walls, as shown in Figure 1(c). 

(18) The region is known as the cell-free layer (CFL). The CFL region is often known to possess a lower viscosity compared to other regions within the blood flow due to the lower viscosity value of plasma when compared to that of the aggregated RBCs. Therefore, a thicker CFL region composed of plasma correlates to a reduced apparent whole blood viscosity. 

(19) A thicker CFL region is often established following the RBC aggregation at the microchannel core under conditions of decreasing the tube diameter. Apart from the dependence on the RBC concentration in the microchannel core, the CFL thickness is also affected by the volume concentration of RBCs, or hematocrit, in whole blood, as well as the deformability of RBCs. Given the influence CFL thickness has on blood flow rheological parameters such as blood flow rate, which is strongly dependent on whole blood viscosity, investigating CFL thickness under shear flow is crucial for LOC systems accounting for blood flow.

2.1.4. Plasma Skimming in Bifurcation Networks

The uneven arrangement of RBCs in bifurcating microchannels, commonly termed skimming bifurcation, arises from the axial migration of RBCs within flowing streams. This uneven distribution contributes to variations in viscosity across differing sizes of bifurcating channels but offers a stabilizing effect. Notably, higher flow rates in microchannels are associated with increased hematocrit levels, resulting in higher viscosity compared with those with lower flow rates. Parametric investigations on bifurcation angle, 

(20) thickness of the CFL, 

(21) and RBC dynamics, including aggregation and deformation, 

(22) may alter the varying viscosity of blood and its flow behavior within microchannels.

2.2. Modeling on Blood Flow Dynamics

2.2.1. Blood Properties and Mathematical Models of Blood Rheology

Under different shear rate conditions in blood flow, the elastic characteristics and dynamic changes of the RBC induce a complex velocity and stress relationship, resulting in the incompatibility of blood flow characterization through standard presumptions of constant viscosity used for Newtonian fluid flow. Blood flow is categorized as a viscoelastic non-Newtonian fluid flow where constitutive equations governing this type of flow take into consideration the nonlinear viscometric properties of blood. To mathematically characterize the evolving blood viscosity and the relationship between the elasticity of RBC and the shear blood flow, respectively, across space and time of the system, a stress tensor (τ) defined by constitutive models is often coupled in the Navier–Stokes equation to account for the collective impact of the constant dynamic viscosity (η) and the elasticity from RBCs on blood flow.The dynamic viscosity of blood is heavily dependent on the shear stress applied to the cell and various parameters from the blood such as hematocrit value, plasma viscosity, mechanical properties of the RBC membrane, and red blood cell aggregation rate. The apparent blood viscosity is considered convenient for the characterization of the relationship between the evolving blood viscosity and shear rate, which can be defined by Casson’s law, as shown in eq 1.

𝜇=𝜏0𝛾˙+2𝜂𝜏0𝛾˙⎯⎯⎯⎯⎯⎯⎯√+𝜂�=�0�˙+2��0�˙+�

(1)where τ

0 is the yield stress–stress required to initiate blood flow motion, η is the Casson rheological constant, and γ̇ is the shear rate. The value of Casson’s law parameters under blood with normal hematocrit level can be defined as τ

0 = 0.0056 Pa and η = 0.0035 Pa·s. 

(23) With the known property of blood and Casson’s law parameters, an approximation can be made to the dynamic viscosity under various flow condition domains. The Power Law model is often employed to characterize the dynamic viscosity in relation to the shear rate, since precise solutions exist for specific geometries and flow circumstances, acting as a fundamental standard for definition. The Carreau and Carreau–Yasuda models can be advantageous over the Power Law model due to their ability to evaluate the dynamic viscosity at low to zero shear rate conditions. However, none of the above-mentioned models consider the memory or other elastic behavior of blood and its RBCs. Some other commonly used mathematical models and their constants for the non-Newtonian viscosity property characterization of blood are listed in Table 1 below. 

(24−26)Table 1. Comparison of Various Non-Newtonian Models for Blood Viscosity 

(24−26)

ModelNon-Newtonian ViscosityParameters
Power Law(2)n = 0.61, k = 0.42
Carreau(3)μ0 = 0.056 Pa·s, μ = 0.00345 Pa·s, λ = 3.1736 s, m = 2.406, a = 0.254
Walburn–Schneck(4)C1 = 0.000797 Pa·s, C2 = 0.0608 Pa·s, C3 = 0.00499, C4 = 14.585 g–1, TPMA = 25 g/L
Carreau–Yasuda(5)μ0 = 0.056 Pa·s, μ = 0.00345 Pa·s, λ = 1.902 s, n = 0.22, a = 1.25
Quemada(6)μp = 0.0012 Pa·s, k = 2.07, k0 = 4.33, γ̇c = 1.88 s–1

The blood rheology is commonly known to be influenced by two key physiological factors, namely, the hematocrit value (H

t) and the fibrinogen concentration (c

f), with an average value of 42% and 0.252 gd·L

–1, respectively. Particularly in low shear conditions, the presence of varying fibrinogen concentrations affects the tendency for aggregation and rouleaux formation, while the occurrence of aggregation is contingent upon specific levels of hematocrit. 

(27) The study from Apostolidis et al. 

(28) modifies the Casson model through emphasizing its reliance on hematocrit and fibrinogen concentration parameter values, owing to the extensive knowledge of the two physiological blood parameters.The viscoelastic response of blood is heavily dependent on the elasticity of the RBC, which is defined by the relationship between the deformation and stress relaxation from RBCs under a specific location of shear flow as a function of the velocity field. The stress tensor is usually characterized by constitutive equations such as the Upper-Convected Maxwell Model 

(29) and the Oldroyd-B model 

(30) to track the molecule effects under shear from different driving forces. The prominent non-Newtonian features, such as shear thinning and yield stress, have played a vital role in the characterization of blood rheology, particularly with respect to the evaluation of yield stress under low shear conditions. The nature of stress measurement in blood, typically on the order of 1 mPa, is challenging due to its low magnitude. The occurrence of the CFL complicates the measurement further due to the significant decrease in apparent viscosity near the wall over time and a consequential disparity in viscosity compared to the bulk region.In addition to shear thinning viscosity and yield stress, the formation of aggregation (rouleaux) from RBCs under low shear rates also contributes to the viscoelasticity under transient flow 

(31) and thixotropy 

(32) of whole blood. Given the difficulty in evaluating viscoelastic behavior of blood under low strain magnitudes and limitations in generalized Newtonian models, the utilization of viscoelastic models is advocated to encompass elasticity and delineate non-shear components within the stress tensor. Extending from the Oldroyd-B model, Anand et al. 

(33) developed a viscoelastic model framework for adapting elasticity within blood samples and predicting non-shear stress components. However, to also address the thixotropic effects, the model developed by Horner et al. 

(34) serves as a more comprehensive approach than the viscoelastic model from Anand et al. Thixotropy 

(32) typically occurs from the structural change of the rouleaux, where low shear rate conditions induce rouleaux formation. Correspondingly, elasticity increases, while elasticity is more representative of the isolated RBCs, under high shear rate conditions. The model of Horner et al. 

(34) considers the contribution of rouleaux to shear stress, taking into account factors such as the characteristic time for Brownian aggregation, shear-induced aggregation, and shear-induced breakage. Subsequent advancements in the model from Horner et al. often revolve around refining the three aforementioned key terms for a more substantial characterization of rouleaux dynamics. Notably, this has led to the recently developed mHAWB model 

(35) and other model iterations to enhance the accuracy of elastic and viscoelastic contributions to blood rheology, including the recently improved model suggested by Armstrong et al. 

(36)

2.2.2. Numerical Methods (FDM, FEM, FVM)

Numerical simulation has become increasingly more significant in analyzing the geometry, boundary layers of flow, and nonlinearity of hyperbolic viscoelastic flow constitutive equations. CFD is a powerful and efficient tool utilizing numerical methods to solve the governing hydrodynamic equations, such as the Navier–Stokes (N–S) equation, continuity equation, and energy conservation equation, for qualitative evaluation of fluid motion dynamics under different parameters. CFD overcomes the challenge of analytically solving nonlinear forms of differential equations by employing numerical methods such as the Finite-Difference Method (FDM), Finite-Element Method (FEM), and Finite-Volume Method (FVM) to discretize and solve the partial differential equations (PDEs), allowing for qualitative reproduction of transport phenomena and experimental observations. Different numerical methods are chosen to cope with various transport systems for optimization of the accuracy of the result and control of error during the discretization process.FDM is a straightforward approach to discretizing PDEs, replacing the continuum representation of equations with a set of finite-difference equations, which is typically applied to structured grids for efficient implementation in CFD programs. 

(37) However, FDM is often limited to simple geometries such as rectangular or block-shaped geometries and struggles with curved boundaries. In contrast, FEM divides the fluid domain into small finite grids or elements, approximating PDEs through a local description of physics. 

(38) All elements contribute to a large, sparse matrix solver. However, FEM may not always provide accurate results for systems involving significant deformation and aggregation of particles like RBCs due to large distortion of grids. 

(39) FVM evaluates PDEs following the conservation laws and discretizes the selected flow domain into small but finite size control volumes, with each grid at the center of a finite volume. 

(40) The divergence theorem allows the conversion of volume integrals of PDEs with divergence terms into surface integrals of surface fluxes across cell boundaries. Due to its conservation property, FVM offers efficient outcomes when dealing with PDEs that embody mass, momentum, and energy conservation principles. Furthermore, widely accessible software packages like the OpenFOAM toolbox 

(41) include a viscoelastic solver, making it an attractive option for viscoelastic fluid flow modeling. 

(42)

2.2.3. Modeling Methods of Blood Flow Dynamics

The complexity in the blood flow simulation arises from deformability and aggregation that RBCs exhibit during their interaction with neighboring cells under different shear rate conditions induced by blood flow. Numerical models coupled with simulation programs have been applied as a groundbreaking method to predict such unique rheological behavior exhibited by RBCs and whole blood. The conventional approach of a single-phase flow simulation is often applied to blood flow simulations within large vessels possessing a moderate shear rate. However, such a method assumes the properties of plasma, RBCs and other cellular components to be evenly distributed as average density and viscosity in blood, resulting in the inability to simulate the mechanical dynamics, such as RBC aggregation under high-shear flow field, inherent in RBCs. To accurately describe the asymmetric distribution of RBC and blood flow, multiphase flow simulation, where numerical simulations of blood flows are often modeled as two immiscible phases, RBCs and blood plasma, is proposed. A common assumption is that RBCs exhibit non-Newtonian behavior while the plasma is treated as a continuous Newtonian phase.Numerous multiphase numerical models have been proposed to simulate the influence of RBCs on blood flow dynamics by different assumptions. In large-scale simulations (above the millimeter range), continuum-based methods are wildly used due to their lower computational demands. 

(43) Eulerian multiphase flow simulations offer the solution of a set of conservation equations for each separate phase and couple the phases through common pressure and interphase exchange coefficients. Xu et al. 

(44) utilized the combined finite-discrete element method (FDEM) to replicate the dynamic behavior and distortion of RBCs subjected to fluidic forces, utilizing the Johnson–Kendall–Roberts model 

(45) to define the adhesive forces of cell-to-cell interactions. The iterative direct-forcing immersed boundary method (IBM) is commonly employed in simulations of the fluid–cell interface of blood. This method effectively captures the intricacies of the thin and flexible RBC membranes within various external flow fields. 

(46) The study by Xu et al. 

(44) also adopts this approach to bridge the fluid dynamics and RBC deformation through IBM. Yoon and You utilized the Maxwell model to define the viscosity of the RBC membrane. 

(47) It was discovered that the Maxwell model could represent the stress relaxation and unloading processes of the cell. Furthermore, the reduced flexibility of an RBC under particular situations such as infection is specified, which was unattainable by the Kelvin–Voigt model 

(48) when compared to the Maxwell model in the literature. The Yeoh hyperplastic material model was also adapted to predict the nonlinear elasticity property of RBCs with FEM employed to discretize the RBC membrane using shell-type elements. Gracka et al. 

(49) developed a numerical CFD model with a finite-volume parallel solver for multiphase blood flow simulation, where an updated Maxwell viscoelasticity model and a Discrete Phase Model are adopted. In the study, the adapted IBM, based on unstructured grids, simulates the flow behavior and shape change of the RBCs through fluid-structure coupling. It was found that the hybrid Euler–Lagrange (E–L) approach 

(50) for the development of the multiphase model offered better results in the simulated CFL region in the microchannels.To study the dynamics of individual behaviors of RBCs and the consequent non-Newtonian blood flow, cell-shape-resolved computational models are often adapted. The use of the boundary integral method has become prevalent in minimizing computational expenses, particularly in the exclusive determination of fluid velocity on the surfaces of RBCs, incorporating the option of employing IBM or particle-based techniques. The cell-shaped-resolved method has enabled an examination of cell to cell interactions within complex ambient or pulsatile flow conditions 

(51) surrounding RBC membranes. Recently, Rydquist et al. 

(52) have looked to integrate statistical information from macroscale simulations to obtain a comprehensive overview of RBC behavior within the immediate proximity of the flow through introduction of respective models characterizing membrane shape definition, tension, bending stresses of RBC membranes.At a macroscopic scale, continuum models have conventionally been adapted for assessing blood flow dynamics through the application of elasticity theory and fluid dynamics. However, particle-based methods are known for their simplicity and adaptability in modeling complex multiscale fluid structures. Meshless methods, such as the boundary element method (BEM), smoothed particle hydrodynamics (SPH), and dissipative particle dynamics (DPD), are often used in particle-based characterization of RBCs and the surrounding fluid. By representing the fluid as discrete particles, meshless methods provide insights into the status and movement of the multiphase fluid. These methods allow for the investigation of cellular structures and microscopic interactions that affect blood rheology. Non-confronting mesh methods like IBM can also be used to couple a fluid solver such as FEM, FVM, or the Lattice Boltzmann Method (LBM) through membrane representation of RBCs. In comparison to conventional CFD methods, LBM has been viewed as a favorable numerical approach for solving the N–S equations and the simulation of multiphase flows. LBM exhibits the notable advantage of being amenable to high-performance parallel computing environments due to its inherently local dynamics. In contrast to DPD and SPH where RBC membranes are modeled as physically interconnected particles, LBM employs the IBM to account for the deformation dynamics of RBCs 

(53,54) under shear flows in complex channel geometries. 

(54,55) However, it is essential to acknowledge that the utilization of LBM in simulating RBC flows often entails a significant computational overhead, being a primary challenge in this context. Krüger et al. 

(56) proposed utilizing LBM as a fluid solver, IBM to couple the fluid and FEM to compute the response of membranes to deformation under immersed fluids. This approach decouples the fluid and membranes but necessitates significant computational effort due to the requirements of both meshes and particles.Despite the accuracy of current blood flow models, simulating complex conditions remains challenging because of the high computational load and cost. Balachandran Nair et al. 

(57) suggested a reduced order model of RBC under the framework of DEM, where the RBC is represented by overlapping constituent rigid spheres. The Morse potential force is adapted to account for the RBC aggregation exhibited by cell to cell interactions among RBCs at different distances. Based upon the IBM, the reduced-order RBC model is adapted to simulate blood flow transport for validation under both single and multiple RBCs with a resolved CFD-DEM solver. 

(58) In the resolved CFD-DEM model, particle sizes are larger than the grid size for a more accurate computation of the surrounding flow field. A continuous forcing approach is taken to describe the momentum source of the governing equation prior to discretization, which is different from a Direct Forcing Method (DFM). 

(59) As no body-conforming moving mesh is required, the continuous forcing approach offers lower complexity and reduced cost when compared to the DFM. Piquet et al. 

(60) highlighted the high complexity of the DFM due to its reliance on calculating an additional immersed boundary flux for the velocity field to ensure its divergence-free condition.The fluid–structure interaction (FSI) method has been advocated to connect the dynamic interplay of RBC membranes and fluid plasma within blood flow such as the coupling of continuum–particle interactions. However, such methodology is generally adapted for anatomical configurations such as arteries 

(61,62) and capillaries, 

(63) where both the structural components and the fluid domain undergo substantial deformation due to the moving boundaries. Due to the scope of the Review being blood flow simulation within microchannels of LOC devices without deformable boundaries, the Review of the FSI method will not be further carried out.In general, three numerical methods are broadly used: mesh-based, particle-based, and hybrid mesh–particle techniques, based on the spatial scale and the fundamental numerical approach, mesh-based methods tend to neglect the effects of individual particles, assuming a continuum and being efficient in terms of time and cost. However, the particle-based approach highlights more of the microscopic and mesoscopic level, where the influence of individual RBCs is considered. A review from Freund et al. 

(64) addressed the three numerical methodologies and their respective modeling approaches of RBC dynamics. Given the complex mechanics and the diverse levels of study concerning numerical simulations of blood and cellular flow, a broad spectrum of numerical methods for blood has been subjected to extensive review. 

(64−70) Ye at al. 

(65) offered an extensive review of the application of the DPD, SPH, and LBM for numerical simulations of RBC, while Rathnayaka et al. 

(67) conducted a review of the particle-based numerical modeling for liquid marbles through drawing parallels to the transport of RBCs in microchannels. A comparative analysis between conventional CFD methods and particle-based approaches for cellular and blood flow dynamic simulation can be found under the review by Arabghahestani et al. 

(66) Literature by Li et al. 

(68) and Beris et al. 

(69) offer an overview of both continuum-based models at micro/macroscales and multiscale particle-based models encompassing various length and temporal dimensions. Furthermore, these reviews deliberate upon the potential of coupling continuum-particle methods for blood plasma and RBC modeling. Arciero et al. 

(70) investigated various modeling approaches encompassing cellular interactions, such as cell to cell or plasma interactions and the individual cellular phases. A concise overview of the reviews is provided in Table 2 for reference.

Table 2. List of Reviews for Numerical Approaches Employed in Blood Flow Simulation

ReferenceNumerical methods
Li et al. (2013) (68)Continuum-based modeling (BIM), particle-based modeling (LBM, LB-FE, SPH, DPD)
Freund (2014) (64)RBC dynamic modeling (continuum-based modeling, complementary discrete microstructure modeling), blood flow dynamic modeling (FDM, IBM, LBM, particle-mesh methods, coupled boundary integral and mesh-based methods, DPD)
Ye et al. (2016) (65)DPD, SPH, LBM, coupled IBM-Smoothed DPD
Arciero et al. (2017) (70)LBM, IBM, DPD, conventional CFD Methods (FDM, FVM, FEM)
Arabghahestani et al. (2019) (66)Particle-based methods (LBM, DPD, direct simulation Monte Carlo, molecular dynamics), SPH, conventional CFD methods (FDM, FVM, FEM)
Beris et al. (2021) (69)DPD, smoothed DPD, IBM, LBM, BIM
Rathnayaka (2022) (67)SPH, CG, LBM

3. Capillary Driven Blood Flow in LOC Systems

ARTICLE SECTIONS

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3.1. Capillary Driven Flow Phenomena

Capillary driven (CD) flow is a pivotal mechanism in passive microfluidic flow systems 

(9) such as the blood circulation system and LOC systems. 

(71) CD flow is essentially the movement of a liquid to flow against drag forces, where the capillary effect exerts a force on the liquid at the borders, causing a liquid–air meniscus to flow despite gravity or other drag forces. A capillary pressure drops across the liquid–air interface with surface tension in the capillary radius and contact angle. The capillary effect depends heavily on the interaction between the different properties of surface materials. Different values of contact angles can be manipulated and obtained under varying levels of surface wettability treatments to manipulate the surface properties, resulting in different CD blood delivery rates for medical diagnostic device microchannels. CD flow techniques are appealing for many LOC devices, because they require no external energy. However, due to the passive property of liquid propulsion by capillary forces and the long-term instability of surface treatments on channel walls, the adaptability of CD flow in geometrically complex LOC devices may be limited.

3.2. Theoretical and Numerical Modeling of Capillary Driven Blood Flow

3.2.1. Theoretical Basis and Assumptions of Microfluidic Flow

The study of transport phenomena regarding either blood flow driven by capillary forces or externally applied forces under microfluid systems all demands a comprehensive recognition of the significant differences in flow dynamics between microscale and macroscale. The fundamental assumptions and principles behind fluid transport at the microscale are discussed in this section. Such a comprehension will lay the groundwork for the following analysis of the theoretical basis of capillary forces and their role in blood transport in LOC systems.

At the macroscale, fluid dynamics are often strongly influenced by gravity due to considerable fluid mass. However, the high surface to volume ratio at the microscale shifts the balance toward surface forces (e.g., surface tension and viscous forces), much larger than the inertial force. This difference gives rise to transport phenomena unique to microscale fluid transport, such as the prevalence of laminar flow due to a very low Reynolds number (generally lower than 1). Moreover, the fluid in a microfluidic system is often assumed to be incompressible due to the small flow velocity, indicating constant fluid density in both space and time.Microfluidic flow behaviors are governed by the fundamental principles of mass and momentum conservation, which are encapsulated in the continuity equation and the Navier–Stokes (N–S) equation. The continuity equation describes the conservation of mass, while the N–S equation captures the spatial and temporal variations in velocity, pressure, and other physical parameters. Under the assumption of the negligible influence of gravity in microfluidic systems, the continuity equation and the Eulerian representation of the incompressible N–S equation can be expressed as follows:

∇·𝐮⇀=0∇·�⇀=0

(7)

−∇𝑝+𝜇∇2𝐮⇀+∇·𝝉⇀−𝐅⇀=0−∇�+�∇2�⇀+∇·�⇀−�⇀=0

(8)Here, p is the pressure, u is the fluid viscosity, 

𝝉⇀�⇀ represents the stress tensor, and F is the body force exerted by external forces if present.

3.2.2. Theoretical Basis and Modeling of Capillary Force in LOC Systems

The capillary force is often the major driving force to manipulate and transport blood without an externally applied force in LOC systems. Forces induced by the capillary effect impact the free surface of fluids and are represented not directly in the Navier–Stokes equations but through the pressure boundary conditions of the pressure term p. For hydrophilic surfaces, the liquid generally induces a contact angle between 0° and 30°, encouraging the spread and attraction of fluid under a positive cos θ condition. For this condition, the pressure drop becomes positive and generates a spontaneous flow forward. A hydrophobic solid surface repels the fluid, inducing minimal contact. Generally, hydrophobic solids exhibit a contact angle larger than 90°, inducing a negative value of cos θ. Such a value will result in a negative pressure drop and a flow in the opposite direction. The induced contact angle is often utilized to measure the wall exposure of various surface treatments on channel walls where different wettability gradients and surface tension effects for CD flows are established. Contact angles between different interfaces are obtainable through standard values or experimental methods for reference. 

(72)For the characterization of the induced force by the capillary effect, the Young–Laplace (Y–L) equation 

(73) is widely employed. In the equation, the capillary is considered a pressure boundary condition between the two interphases. Through the Y–L equation, the capillary pressure force can be determined, and subsequently, the continuity and momentum balance equations can be solved to obtain the blood filling rate. Kim et al. 

(74) studied the effects of concentration and exposure time of a nonionic surfactant, Silwet L-77, on the performance of a polydimethylsiloxane (PDMS) microchannel in terms of plasma and blood self-separation. The study characterized the capillary pressure force by incorporating the Y–L equation and further evaluated the effects of the changing contact angle due to different levels of applied channel wall surface treatments. The expression of the Y–L equation utilized by Kim et al. 

(74) is as follows:

𝑃=−𝜎(cos𝜃b+cos𝜃tℎ+cos𝜃l+cos𝜃r𝑤)�=−�(cos⁡�b+cos⁡�tℎ+cos⁡�l+cos⁡�r�)

(9)where σ is the surface tension of the liquid and θ

bθ

tθ

l, and θ

r are the contact angle values between the liquid and the bottom, top, left, and right walls, respectively. A numerical simulation through Coventor software is performed to evaluate the dynamic changes in the filling rate within the microchannel. The simulation results for the blood filling rate in the microchannel are expressed at a specific time stamp, shown in Figure 2. The results portray an increasing instantaneous filling rate of blood in the microchannel following the decrease in contact angle induced by a higher concentration of the nonionic surfactant treated to the microchannel wall.

Figure 2. Numerical simulation of filling rate of capillary driven blood flow under various contact angle conditions at a specific timestamp. (74) Reproduced with permission from ref (74). Copyright 2010 Elsevier.

When in contact with hydrophilic or hydrophobic surfaces, blood forms a meniscus with a contact angle due to surface tension. The Lucas–Washburn (L–W) equation 

(75) is one of the pioneering theoretical definitions for the position of the meniscus over time. In addition, the L–W equation provides the possibility for research to obtain the velocity of the blood formed meniscus through the derivation of the meniscus position. The L–W equation 

(75) can be shown below:

𝐿(𝑡)=𝑅𝜎cos(𝜃)𝑡2𝜇⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯√�(�)=��⁡cos(�)�2�

(10)Here L(t) represents the distance of the liquid driven by the capillary forces. However, the generalized L–W equation solely assumes the constant physical properties from a Newtonian fluid rather than considering the non-Newtonian fluid behavior of blood. Cito et al. 

(76) constructed an enhanced version of the L–W equation incorporating the power law to consider the RBC aggregation and the FL effect. The non-Newtonian fluid apparent viscosity under the Power Law model is defined as

𝜇=𝑘·(𝛾˙)𝑛−1�=�·(�˙)�−1

(11)where γ̇ is the strain rate tensor defined as 

𝛾˙=12𝛾˙𝑖𝑗𝛾˙𝑗𝑖⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯√�˙=12�˙���˙��. The stress tensor term τ is computed as τ = μγ̇

ij. The updated L–W equation by Cito 

(76) is expressed as

𝐿(𝑡)=𝑅[(𝑛+13𝑛+1)(𝜎cos(𝜃)𝑅𝑘)1/𝑛𝑡]𝑛/𝑛+1�(�)=�[(�+13�+1)(�⁡cos(�)��)1/��]�/�+1

(12)where k is the flow consistency index and n is the power law index, respectively. The power law index, from the Power Law model, characterizes the extent of the non-Newtonian behavior of blood. Both the consistency and power law index rely on blood properties such as hematocrit, the appearance of the FL effect, the formation of RBC aggregates, etc. The updated L–W equation computes the location and velocity of blood flow caused by capillary forces at specified time points within the LOC devices, taking into account the effects of blood flow characteristics such as RBC aggregation and the FL effect on dynamic blood viscosity.Apart from the blood flow behaviors triggered by inherent blood properties, unique flow conditions driven by capillary forces that are portrayed under different microchannel geometries also hold crucial implications for CD blood delivery. Berthier et al. 

(77) studied the spontaneous Concus–Finn condition, the condition to initiate the spontaneous capillary flow within a V-groove microchannel, as shown in Figure 3(a) both experimentally and numerically. Through experimental studies, the spontaneous Concus–Finn filament development of capillary driven blood flow is observed, as shown in Figure 3(b), while the dynamic development of blood flow is numerically simulated through CFD simulation.

Figure 3. (a) Sketch of the cross-section of Berthier’s V-groove microchannel, (b) experimental view of blood in the V-groove microchannel, (78) (c) illustration of the dynamic change of the extension of filament from FLOW 3D under capillary flow at three increasing time intervals. (78) Reproduced with permission from ref (78). Copyright 2014 Elsevier.

Berthier et al. 

(77) characterized the contact angle needed for the initiation of the capillary driving force at a zero-inlet pressure, through the half-angle (α) of the V-groove geometry layout, and its relation to the Concus–Finn filament as shown below:

𝜃<𝜋2−𝛼sin𝛼1+2(ℎ2/𝑤)sin𝛼<cos𝜃{�<�2−�sin⁡�1+2(ℎ2/�)⁡sin⁡�<cos⁡�

(13)Three possible regimes were concluded based on the contact angle value for the initiation of flow and development of Concus–Finn filament:

𝜃>𝜃1𝜃1>𝜃>𝜃0𝜃0no SCFSCF without a Concus−Finn filamentSCF without a Concus−Finn filament{�>�1no SCF�1>�>�0SCF without a Concus−Finn filament�0SCF without a Concus−Finn filament

(14)Under Newton’s Law, the force balance with low Reynolds and Capillary numbers results in the neglect of inertial terms. The force balance between the capillary forces and the viscous force induced by the channel wall is proposed to derive the analytical fluid velocity. This relation between the two forces offers insights into the average flow velocity and the penetration distance function dependent on time. The apparent blood viscosity is defined by Berthier et al. 

(78) through Casson’s law, 

(23) given in eq 1. The research used the FLOW-3D program from Flow Science Inc. software, which solves transient, free-surface problems using the FDM in multiple dimensions. The Volume of Fluid (VOF) method 

(79) is utilized to locate and track the dynamic extension of filament throughout the advancing interface within the channel ahead of the main flow at three progressing time stamps, as depicted in Figure 3(c).

4. Electro-osmotic Flow (EOF) in LOC Systems

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The utilization of external forces, such as electric fields, has significantly broadened the possibility of manipulating microfluidic flow in LOC systems. 

(80) Externally applied electric field forces induce a fluid flow from the movement of ions in fluid terms as the “electro-osmotic flow” (EOF).Unique transport phenomena, such as enhanced flow velocity and flow instability, induced by non-Newtonian fluids, particularly viscoelastic fluids, under EOF, have sparked considerable interest in microfluidic devices with simple or complicated geometries within channels. 

(81) However, compared to the study of Newtonian fluids and even other electro-osmotic viscoelastic fluid flows, the literature focusing on the theoretical and numerical modeling of electro-osmotic blood flow is limited due to the complexity of blood properties. Consequently, to obtain a more comprehensive understanding of the complex blood flow behavior under EOF, theoretical and numerical studies of the transport phenomena in the EOF section will be based on the studies of different viscoelastic fluids under EOF rather than that of blood specifically. Despite this limitation, we believe these studies offer valuable insights that can help understand the complex behavior of blood flow under EOF.

4.1. EOF Phenomena

Electro-osmotic flow occurs at the interface between the microchannel wall and bulk phase solution. When in contact with the bulk phase, solution ions are absorbed or dissociated at the solid–liquid interface, resulting in the formation of a charge layer, as shown in Figure 4. This charged channel surface wall interacts with both negative and positive ions in the bulk sample, causing repulsion and attraction forces to create a thin layer of immobilized counterions, known as the Stern layer. The induced electric potential from the wall gradually decreases with an increase in the distance from the wall. The Stern layer potential, commonly termed the zeta potential, controls the intensity of the electrostatic interactions between mobile counterions and, consequently, the drag force from the applied electric field. Next to the Stern layer is the diffuse mobile layer, mainly composed of a mobile counterion. These two layers constitute the “electrical double layer” (EDL), the thickness of which is directly proportional to the ionic strength (concentration) of the bulk fluid. The relationship between the two parameters is characterized by a Debye length (λ

D), expressed as

𝜆𝐷=𝜖𝑘B𝑇2(𝑍𝑒)2𝑐0⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯√��=��B�2(��)2�0

(15)where ϵ is the permittivity of the electrolyte solution, k

B is the Boltzmann constant, T is the electron temperature, Z is the integer valence number, e is the elementary charge, and c

0 is the ionic density.

Figure 4. Schematic diagram of an electro-osmotic flow in a microchannel with negative surface charge. (82) Reproduced with permission from ref (82). Copyright 2012 Woodhead Publishing.

When an electric field is applied perpendicular to the EDL, viscous drag is generated due to the movement of excess ions in the EDL. Electro-osmotic forces can be attributed to the externally applied electric potential (ϕ) and the zeta potential, the system wall induced potential by charged walls (ψ). As illustrated in Figure 4, the majority of ions in the bulk phase have a uniform velocity profile, except for a shear rate condition confined within an extremely thin Stern layer. Therefore, EOF displays a unique characteristic of a “near flat” or plug flow velocity profile, different from the parabolic flow typically induced by pressure-driven microfluidic flow (Hagen–Poiseuille flow). The plug-shaped velocity profile of the EOF possesses a high shear rate above the Stern layer.Overall, the EOF velocity magnitude is typically proportional to the Debye Length (λ

D), zeta potential, and magnitude of the externally applied electric field, while a more viscous liquid reduces the EOF velocity.

4.2. Modeling on Electro-osmotic Viscoelastic Fluid Flow

4.2.1. Theoretical Basis of EOF Mechanisms

The EOF of an incompressible viscoelastic fluid is commonly governed by the continuity and incompressible N–S equations, as shown in eqs 7 and 8, where the stress tensor and the electrostatic force term are coupled. The electro-osmotic body force term F, representing the body force exerted by the externally applied electric force, is defined as 

𝐹⇀=𝑝𝐸𝐸⇀�⇀=���⇀, where ρ

E and 

𝐸⇀�⇀ are the net electric charge density and the applied external electric field, respectively.Numerous models are established to theoretically study the externally applied electric potential and the system wall induced potential by charged walls. The following Laplace equation, expressed as eq 16, is generally adapted and solved to calculate the externally applied potential (ϕ).

∇2𝜙=0∇2�=0

(16)Ion diffusion under applied electric fields, together with mass transport resulting from convection and diffusion, transports ionic solutions in bulk flow under electrokinetic processes. The Nernst–Planck equation can describe these transport methods, including convection, diffusion, and electro-diffusion. Therefore, the Nernst–Planck equation is used to determine the distribution of the ions within the electrolyte. The electric potential induced by the charged channel walls follows the Poisson–Nernst–Plank (PNP) equation, which can be written as eq 17.

∇·[𝐷𝑖∇𝑛𝑖−𝑢⇀𝑛𝑖+𝑛𝑖𝐷𝑖𝑧𝑖𝑒𝑘𝑏𝑇∇(𝜙+𝜓)]=0∇·[��∇��−�⇀��+����������∇(�+�)]=0

(17)where D

in

i, and z

i are the diffusion coefficient, ionic concentration, and ionic valence of the ionic species I, respectively. However, due to the high nonlinearity and numerical stiffness introduced by different lengths and time scales from the PNP equations, the Poisson–Boltzmann (PB) model is often considered the major simplified method of the PNP equation to characterize the potential distribution of the EDL region in microchannels. In the PB model, it is assumed that the ionic species in the fluid follow the Boltzmann distribution. This model is typically valid for steady-state problems where charge transport can be considered negligible, the EDLs do not overlap with each other, and the intrinsic potentials are low. It provides a simplified representation of the potential distribution in the EDL region. The PB equation governing the EDL electric potential distribution is described as

∇2𝜓=(2𝑒𝑧𝑛0𝜀𝜀0)sinh(𝑧𝑒𝜓𝑘b𝑇)∇2�=(2���0��0)⁡sinh(����b�)

(18)where n

0 is the ion bulk concentration, z is the ionic valence, and ε

0 is the electric permittivity in the vacuum. Under low electric potential conditions, an even further simplified model to illustrate the EOF phenomena is the Debye–Hückel (DH) model. The DH model is derived by obtaining a charge density term by expanding the exponential term of the Boltzmann equation in a Taylor series.

4.2.2. EOF Modeling for Viscoelastic Fluids

Many studies through numerical modeling were performed to obtain a deeper understanding of the effect exhibited by externally applied electric fields on viscoelastic flow in microchannels under various geometrical designs. Bello et al. 

(83) found that methylcellulose solution, a non-Newtonian polymer solution, resulted in stronger electro-osmotic mobility in experiments when compared to the predictions by the Helmholtz–Smoluchowski equation, which is commonly used to define the velocity of EOF of a Newtonian fluid. Being one of the pioneers to identify the discrepancies between the EOF of Newtonian and non-Newtonian fluids, Bello et al. attributed such discrepancies to the presence of a very high shear rate in the EDL, resulting in a change in the orientation of the polymer molecules. Park and Lee 

(84) utilized the FVM to solve the PB equation for the characterization of the electric field induced force. In the study, the concept of fractional calculus for the Oldroyd-B model was adapted to illustrate the elastic and memory effects of viscoelastic fluids in a straight microchannel They observed that fluid elasticity and increased ratio of viscoelastic fluid contribution to overall fluid viscosity had a significant impact on the volumetric flow rate and sensitivity of velocity to electric field strength compared to Newtonian fluids. Afonso et al. 

(85) derived an analytical expression for EOF of viscoelastic fluid between parallel plates using the DH model to account for a zeta potential condition below 25 mV. The study established the understanding of the electro-osmotic viscoelastic fluid flow under low zeta potential conditions. Apart from the electrokinetic forces, pressure forces can also be coupled with EOF to generate a unique fluid flow behavior within the microchannel. Sousa et al. 

(86) analytically studied the flow of a standard viscoelastic solution by combining the pressure gradient force with an externally applied electric force. It was found that, at a near wall skimming layer and the outer layer away from the wall, macromolecules migrating away from surface walls in viscoelastic fluids are observed. In the study, the Phan-Thien Tanner (PTT) constitutive model is utilized to characterize the viscoelastic properties of the solution. The approach is found to be valid when the EDL is much thinner than the skimming layer under an enhanced flow rate. Zhao and Yang 

(87) solved the PB equation and Carreau model for the characterization of the EOF mechanism and non-Newtonian fluid respectively through the FEM. The numerical results depict that, different from the EOF of Newtonian fluids, non-Newtonian fluids led to an increase of electro-osmotic mobility for shear thinning fluids but the opposite for shear thickening fluids.Like other fluid transport driving forces, EOF within unique geometrical layouts also portrays unique transport phenomena. Pimenta and Alves 

(88) utilized the FVM to perform numerical simulations of the EOF of viscoelastic fluids considering the PB equation and the Oldroyd-B model, in a cross-slot and flow-focusing microdevices. It was found that electroelastic instabilities are formed due to the development of large stresses inside the EDL with streamlined curvature at geometry corners. Bezerra et al. 

(89) used the FDM to numerically analyze the vortex formation and flow instability from an electro-osmotic non-Newtonian fluid flow in a microchannel with a nozzle geometry and parallel wall geometry setting. The PNP equation is utilized to characterize the charge motion in the EOF and the PTT model for non-Newtonian flow characterization. A constriction geometry is commonly utilized in blood flow adapted in LOC systems due to the change in blood flow behavior under narrow dimensions in a microchannel. Ji et al. 

(90) recently studied the EOF of viscoelastic fluid in a constriction microchannel connected by two relatively big reservoirs on both ends (as seen in Figure 5) filled with the polyacrylamide polymer solution, a viscoelastic fluid, and an incompressible monovalent binary electrolyte solution KCl.

Figure 5. Schematic diagram of a negatively charged constriction microchannel connected to two reservoirs at both ends. An electro-osmotic flow is induced in the system by the induced potential difference between the anode and cathode. (90) Reproduced with permission from ref (90). Copyright 2021 The Authors, under the terms of the Creative Commons (CC BY 4.0) License https://creativecommons.org/licenses/by/4.0/.

In studying the EOF of viscoelastic fluids, the Oldroyd-B model is often utilized to characterize the polymeric stress tensor and the deformation rate of the fluid. The Oldroyd-B model is expressed as follows:

𝜏=𝜂p𝜆(𝐜−𝐈)�=�p�(�−�)

(19)where η

p, λ, c, and I represent the polymer dynamic viscosity, polymer relaxation time, symmetric conformation tensor of the polymer molecules, and the identity matrix, respectively.A log-conformation tensor approach is taken to prevent convergence difficulty induced by the viscoelastic properties. The conformation tensor (c) in the polymeric stress tensor term is redefined by a new tensor (Θ) based on the natural logarithm of the c. The new tensor is defined as

Θ=ln(𝐜)=𝐑ln(𝚲)𝐑Θ=ln(�)=�⁡ln(�)�

(20)in which Λ is the diagonal matrix and R is the orthogonal matrix.Under the new conformation tensor, the induced EOF of a viscoelastic fluid is governed by the continuity and N–S equations adapting the Oldroyd-B model, which is expressed as

∂𝚯∂𝑡+𝐮·∇𝚯=𝛀Θ−ΘΩ+2𝐁+1𝜆(eΘ−𝐈)∂�∂�+�·∇�=�Θ−ΘΩ+2�+1�(eΘ−�)

(21)where Ω and B represent the anti-symmetric matrix and the symmetric traceless matrix of the decomposition of the velocity gradient tensor ∇u, respectively. The conformation tensor can be recovered by c = exp(Θ). The PB model and Laplace equation are utilized to characterize the charged channel wall induced potential and the externally applied potential.The governing equations are numerically solved through the FVM by RheoTool, 

(42) an open-source viscoelastic EOF solver on the OpenFOAM platform. A SIMPLEC (Semi-Implicit Method for Pressure Linked Equations-Consistent) algorithm was applied to solve the velocity-pressure coupling. The pressure field and velocity field were computed by the PCG (Preconditioned Conjugate Gradient) solver and the PBiCG (Preconditioned Biconjugate Gradient) solver, respectively.Ranging magnitudes of an applied electric field or fluid concentration induce both different streamlines and velocity magnitudes at various locations and times of the microchannel. In the study performed by Ji et al., 

(90) notable fluctuation of streamlines and vortex formation is formed at the upper stream entrance of the constriction as shown in Figure 6(a) and (b), respectively, due to the increase of electrokinetic effect, which is seen as a result of the increase in polymeric stress (τ

xx). 

(90) The contraction geometry enhances the EOF velocity within the constriction channel under high E

app condition (600 V/cm). Such phenomena can be attributed to the dependence of electro-osmotic viscoelastic fluid flow on the system wall surface and bulk fluid properties. 

(91)

Figure 6. Schematic diagram of vortex formation and streamlines of EOF depicting flow instability at (a) 1.71 s and (b) 1.75 s. Spatial distribution of the elastic normal stress at (c) high Eapp condition. Streamline of an electro-osmotic flow under Eapp of 600 V/cm (90) for (d) non-Newtonian and (e) Newtonian fluid through a constriction geometry. Reproduced with permission from ref (90). Copyright 2021 The Authors, under the terms of the Creative Commons (CC BY 4.0) License https://creativecommons.org/licenses/by/4.0/.

As elastic normal stress exceeds the local shear stress, flow instability and vortex formation occur. The induced elastic stress under EOF not only enhances the instability of the flow but often generates an irregular secondary flow leading to strong disturbance. 

(92) It is also vital to consider the effect of the constriction layout of microchannels on the alteration of the field strength within the system. The contraction geometry enhances a larger electric field strength compared with other locations of the channel outside the constriction region, resulting in a higher velocity gradient and stronger extension on the polymer within the viscoelastic solution. Following the high shear flow condition, a higher magnitude of stretch for polymer molecules in viscoelastic fluids exhibits larger elastic stresses and enhancement of vortex formation at the region. 

(93)As shown in Figure 6(c), significant elastic normal stress occurs at the inlet of the constriction microchannel. Such occurrence of a polymeric flow can be attributed to the dominating elongational flow, giving rise to high deformation of the polymers within the viscoelastic fluid flow, resulting in higher elastic stress from the polymers. Such phenomena at the entrance result in the difference in velocity streamline as circled in Figure 6(d) compared to that of the Newtonian fluid at the constriction entrance in Figure 6(e). 

(90) The difference between the Newtonian and polymer solution at the exit, as circled in Figure 6(d) and (e), can be attributed to the extrudate swell effect of polymers 

(94) within the viscoelastic fluid flow. The extrudate swell effect illustrates that, as polymers emerge from the constriction exit, they tend to contract in the flow direction and grow in the normal direction, resulting in an extrudate diameter greater than the channel size. The deformation of polymers within the polymeric flow at both the entrance and exit of the contraction channel facilitates the change in shear stress conditions of the flow, leading to the alteration in streamlines of flows for each region.

4.3. EOF Applications in LOC Systems

4.3.1. Mixing in LOC Systems

Rather than relying on the micromixing controlled by molecular diffusion under low Reynolds number conditions, active mixers actively leverage convective instability and vortex formation induced by electro-osmotic flows from alternating current (AC) or direct current (DC) electric fields. Such adaptation is recognized as significant breakthroughs for promotion of fluid mixing in chemical and biological applications such as drug delivery, medical diagnostics, chemical synthesis, and so on. 

(95)Many researchers proposed novel designs of electro-osmosis micromixers coupled with numerical simulations in conjunction with experimental findings to increase their understanding of the role of flow instability and vortex formation in the mixing process under electrokinetic phenomena. Matsubara and Narumi 

(96) numerically modeled the mixing process in a microchannel with four electrodes on each side of the microchannel wall, which generated a disruption through unstable electro-osmotic vortices. It was found that particle mixing was sensitive to both the convection effect induced by the main and secondary vortex within the micromixer and the change in oscillation frequency caused by the supplied AC voltage when the Reynolds number was varied. Qaderi et al. 

(97) adapted the PNP equation to numerically study the effect of the geometry and zeta potential configuration of the microchannel on the mixing process with a combined electro-osmotic pressure driven flow. It was reported that the application of heterogeneous zeta potential configuration enhances the mixing efficiency by around 23% while the height of the hurdles increases the mixing efficiency at most 48.1%. Cho et al. 

(98) utilized the PB model and Laplace equation to numerically simulate the electro-osmotic non-Newtonian fluid mixing process within a wavy and block layout of microchannel walls. The Power Law model is adapted to describe the fluid rheological characteristic. It was found that shear-thinning fluids possess a higher volumetric flow rate, which could result in poorer mixing efficiency compared to that of Newtonian fluids. Numerous studies have revealed that flow instability and vortex generation, in particular secondary vortices produced by barriers or greater magnitudes of heterogeneous zeta potential distribution, enhance mixing by increasing bulk flow velocity and reducing flow distance.To better understand the mechanism of disturbance formed in the system due to externally applied forces, known as electrokinetic instability, literature often utilize the Rayleigh (Ra) number, 

(1) as described below:

𝑅𝑎𝑣=𝑢ev𝑢eo=(𝛾−1𝛾+1)2𝑊𝛿2𝐸el2𝐻2𝜁𝛿Ra�=�ev�eo=(�−1�+1)2��2�el2�2��

(22)where γ is the conductivity ratio of the two streams and can be written as 

𝛾=𝜎el,H𝜎el,L�=�el,H�el,L. The Ra number characterizes the ratio between electroviscous and electro-osmotic flow. A high Ra

v value often results in good mixing. It is evident that fluid properties such as the conductivity (σ) of the two streams play a key role in the formation of disturbances to enhance mixing in microsystems. At the same time, electrokinetic parameters like the zeta potential (ζ) in the Ra number is critical in the characterization of electro-osmotic velocity and a slip boundary condition at the microchannel wall.To understand the mixing result along the channel, the concentration field can be defined and simulated under the assumption of steady state conditions and constant diffusion coefficient for each of the working fluid within the system through the convection–diffusion equation as below:

∂𝑐𝒊∂𝑡+∇⇀(𝑐𝑖𝑢⇀−𝐷𝑖∇⇀𝑐𝒊)=0∂��∂�+∇⇀(���⇀−��∇⇀��)=0

(23)where c

i is the species concentration of species i and D

i is the diffusion coefficient of the corresponding species.The standard deviation of concentration (σ

sd) can be adapted to evaluate the mixing quality of the system. 

(97) The standard deviation for concentration at a specific portion of the channel may be calculated using the equation below:

𝜎sd=∫10(𝐶∗(𝑦∗)−𝐶m)2d𝑦∗∫10d𝑦∗⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯⎯�sd=∫01(�*(�*)−�m)2d�*∫01d�*

(24)where C*(y*) and C

m are the non-dimensional concentration profile and the mean concentration at the portion, respectively. C* is the non-dimensional concentration and can be calculated as 

𝐶∗=𝐶𝐶ref�*=��ref, where C

ref is the reference concentration defined as the bulk solution concentration. The mean concentration profile can be calculated as 

𝐶m=∫10(𝐶∗(𝑦∗)d𝑦∗∫10d𝑦∗�m=∫01(�*(�*)d�*∫01d�*. With the standard deviation of concentration, the mixing efficiency 

(97) can then be calculated as below:

𝜀𝑥=1−𝜎sd𝜎sd,0��=1−�sd�sd,0

(25)where σ

sd,0 is the standard derivation of the case of no mixing. The value of the mixing efficiency is typically utilized in conjunction with the simulated flow field and concentration field to explore the effect of geometrical and electrokinetic parameters on the optimization of the mixing results.

5. Summary

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5.1. Conclusion

Viscoelastic fluids such as blood flow in LOC systems are an essential topic to proceed with diagnostic analysis and research through microdevices in the biomedical and pharmaceutical industries. The complex blood flow behavior is tightly controlled by the viscoelastic characteristics of blood such as the dynamic viscosity and the elastic property of RBCs under various shear rate conditions. Furthermore, the flow behaviors under varied driving forces promote an array of microfluidic transport phenomena that are critical to the management of blood flow and other adapted viscoelastic fluids in LOC systems. This review addressed the blood flow phenomena, the complicated interplay between shear rate and blood flow behaviors, and their numerical modeling under LOC systems through the lens of the viscoelasticity characteristic. Furthermore, a theoretical understanding of capillary forces and externally applied electric forces leads to an in-depth investigation of the relationship between blood flow patterns and the key parameters of the two driving forces, the latter of which is introduced through the lens of viscoelastic fluids, coupling numerical modeling to improve the knowledge of blood flow manipulation in LOC systems. The flow disturbances triggered by the EOF of viscoelastic fluids and their impact on blood flow patterns have been deeply investigated due to their important role and applications in LOC devices. Continuous advancements of various numerical modeling methods with experimental findings through more efficient and less computationally heavy methods have served as an encouraging sign of establishing more accurate illustrations of the mechanisms for multiphase blood and other viscoelastic fluid flow transport phenomena driven by various forces. Such progress is fundamental for the manipulation of unique transport phenomena, such as the generated disturbances, to optimize functionalities offered by microdevices in LOC systems.

The following section will provide further insights into the employment of studied blood transport phenomena to improve the functionality of micro devices adapting LOC technology. A discussion of the novel roles that external driving forces play in microfluidic flow behaviors is also provided. Limitations in the computational modeling of blood flow and electrokinetic phenomena in LOC systems will also be emphasized, which may provide valuable insights for future research endeavors. These discussions aim to provide guidance and opportunities for new paths in the ongoing development of LOC devices that adapt blood flow.

5.2. Future Directions

5.2.1. Electro-osmosis Mixing in LOC Systems

Despite substantial research, mixing results through flow instability and vortex formation phenomena induced by electro-osmotic mixing still deviate from the effective mixing results offered by chaotic mixing results such as those seen in turbulent flows. However, recent discoveries of a mixing phenomenon that is generally observed under turbulent flows are found within electro-osmosis micromixers under low Reynolds number conditions. Zhao 

(99) experimentally discovered a rapid mixing process in an AC applied micromixer, where the power spectrum of concentration under an applied voltage of 20 V

p-p induces a −5/3 slope within a frequency range. This value of the slope is considered as the O–C spectrum in macroflows, which is often visible under relatively high Re conditions, such as the Taylor microscale Reynolds number Re > 500 in turbulent flows. 

(100) However, the Re value in the studied system is less than 1 at the specific location and applied voltage. A secondary flow is also suggested to occur close to microchannel walls, being attributed to the increase of convective instability within the system.Despite the experimental phenomenon proposed by Zhao et al., 

(99) the range of effects induced by vital parameters of an EOF mixing system on the enhanced mixing results and mechanisms of disturbance generated by the turbulent-like flow instability is not further characterized. Such a gap in knowledge may hinder the adaptability and commercialization of the discovery of micromixers. One of the parameters for further evaluation is the conductivity gradient of the fluid flow. A relatively strong conductivity gradient (5000:1) was adopted in the system due to the conductive properties of the two fluids. The high conductivity gradients may contribute to the relatively large Rayleigh number and differences in EDL layer thickness, resulting in an unusual disturbance in laminar flow conditions and enhanced mixing results. However, high conductivity gradients are not always achievable by the working fluids due to diverse fluid properties. The reliance on turbulent-like phenomena and rapid mixing results in a large conductivity gradient should be established to prevent the limited application of fluids for the mixing system. In addition, the proposed system utilizes distinct zeta potential distributions at the top and bottom walls due to their difference in material choices, which may be attributed to the flow instability phenomena. Further studies should be made on varying zeta potential magnitude and distribution to evaluate their effect on the slip boundary conditions of the flow and the large shear rate condition close to the channel wall of EOF. Such a study can potentially offer an optimized condition in zeta potential magnitude through material choices and geometrical layout of the zeta potential for better mixing results and manipulation of mixing fluid dynamics. The two vital parameters mentioned above can be varied with the aid of numerical simulation to understand the effect of parameters on the interaction between electro-osmotic forces and electroviscous forces. At the same time, the relationship of developed streamlines of the simulated velocity and concentration field, following their relationship with the mixing results, under the impact of these key parameters can foster more insight into the range of impact that the two parameters have on the proposed phenomena and the microfluidic dynamic principles of disturbances.

In addition, many of the current investigations of electrokinetic mixers commonly emphasize the fluid dynamics of mixing for Newtonian fluids, while the utilization of biofluids, primarily viscoelastic fluids such as blood, and their distinctive response under shear forces in these novel mixing processes of LOC systems are significantly less studied. To develop more compatible microdevice designs and efficient mixing outcomes for the biomedical industry, it is necessary to fill the knowledge gaps in the literature on electro-osmotic mixing for biofluids, where properties of elasticity, dynamic viscosity, and intricate relationship with shear flow from the fluid are further considered.

5.2.2. Electro-osmosis Separation in LOC Systems

Particle separation in LOC devices, particularly in biological research and diagnostics, is another area where disturbances may play a significant role in optimization. 

(101) Plasma analysis in LOC systems under precise control of blood flow phenomena and blood/plasma separation procedures can detect vital information about infectious diseases from particular antibodies and foreign nucleic acids for medical treatments, diagnostics, and research, 

(102) offering more efficient results and simple operating procedures compared to that of the traditional centrifugation method for blood and plasma separation. However, the adaptability of LOC devices for blood and plasma separation is often hindered by microchannel clogging, where flow velocity and plasma yield from LOC devices is reduced due to occasional RBC migration and aggregation at the filtration entrance of microdevices. 

(103)It is important to note that the EOF induces flow instability close to microchannel walls, which may provide further solutions to clogging for the separation process of the LOC systems. Mohammadi et al. 

(104) offered an anti-clogging effect of RBCs at the blood and plasma separating device filtration entry, adjacent to the surface wall, through RBC disaggregation under high shear rate conditions generated by a forward and reverse EOF direction.

Further theoretical and numerical research can be conducted to characterize the effect of high shear rate conditions near microchannel walls toward the detachment of binding blood cells on surfaces and the reversibility of aggregation. Through numerical modeling with varying electrokinetic parameters to induce different degrees of disturbances or shear conditions at channel walls, it may be possible to optimize and better understand the process of disrupting the forces that bind cells to surface walls and aggregated cells at filtration pores. RBCs that migrate close to microchannel walls are often attracted by the adhesion force between the RBC and the solid surface originating from the van der Waals forces. Following RBC migration and attachment by adhesive forces adjacent to the microchannel walls as shown in Figure 7, the increase in viscosity at the region causes a lower shear condition and encourages RBC aggregation (cell–cell interaction), which clogs filtering pores or microchannels and reduces flow velocity at filtration region. Both the impact that shear forces and disturbances may induce on cell binding forces with surface walls and other cells leading to aggregation may suggest further characterization. Kinetic parameters such as activation energy and the rate-determining step for cell binding composition attachment and detachment should be considered for modeling the dynamics of RBCs and blood flows under external forces in LOC separation devices.

Figure 7. Schematic representations of clogging at a microchannel pore following the sequence of RBC migration, cell attachment to channel walls, and aggregation. (105) Reproduced with permission from ref (105). Copyright 2018 The Authors under the terms of the Creative Commons (CC BY 4.0) License https://creativecommons.org/licenses/by/4.0/.

5.2.3. Relationship between External Forces and Microfluidic Systems

In blood flow, a thicker CFL suggests a lower blood viscosity, suggesting a complex relationship between shear stress and shear rate, affecting the blood viscosity and blood flow. Despite some experimental and numerical studies on electro-osmotic non-Newtonian fluid flow, limited literature has performed an in-depth investigation of the role that applied electric forces and other external forces could play in the process of CFL formation. Additional studies on how shear rates from external forces affect CFL formation and microfluidic flow dynamics can shed light on the mechanism of the contribution induced by external driving forces to the development of a separate phase of layer, similar to CFL, close to the microchannel walls and distinct from the surrounding fluid within the system, then influencing microfluidic flow dynamics.One of the mechanisms of phenomena to be explored is the formation of the Exclusion Zone (EZ) region following a “Self-Induced Flow” (SIF) phenomenon discovered by Li and Pollack, 

(106) as shown in Figure 8(a) and (b), respectively. A spontaneous sustained axial flow is observed when hydrophilic materials are immersed in water, resulting in the buildup of a negative layer of charges, defined as the EZ, after water molecules absorb infrared radiation (IR) energy and break down into H and OH

+.

Figure 8. Schematic representations of (a) the Exclusion Zone region and (b) the Self Induced Flow through visualization of microsphere movement within a microchannel. (106) Reproduced with permission from ref (106). Copyright 2020 The Authors under the terms of the Creative Commons (CC BY 4.0) License https://creativecommons.org/licenses/by/4.0/.

Despite the finding of such a phenomenon, the specific mechanism and role of IR energy have yet to be defined for the process of EZ development. To further develop an understanding of the role of IR energy in such phenomena, a feasible study may be seen through the lens of the relationships between external forces and microfluidic flow. In the phenomena, the increase of SIF velocity under a rise of IR radiation resonant characteristics is shown in the participation of the external electric field near the microchannel walls under electro-osmotic viscoelastic fluid flow systems. The buildup of negative charges at the hydrophilic surfaces in EZ is analogous to the mechanism of electrical double layer formation. Indeed, research has initiated the exploration of the core mechanisms for EZ formation through the lens of the electrokinetic phenomena. 

(107) Such a similarity of the role of IR energy and the transport phenomena of SIF with electrokinetic phenomena paves the way for the definition of the unknown SIF phenomena and EZ formation. Furthermore, Li and Pollack 

(106) suggest whether CFL formation might contribute to a SIF of blood using solely IR radiation, a commonly available source of energy in nature, as an external driving force. The proposition may be proven feasible with the presence of the CFL region next to the negatively charged hydrophilic endothelial glycocalyx layer, coating the luminal side of blood vessels. 

(108) Further research can dive into the resonating characteristics between the formation of the CFL region next to the hydrophilic endothelial glycocalyx layer and that of the EZ formation close to hydrophilic microchannel walls. Indeed, an increase in IR energy is known to rapidly accelerate EZ formation and SIF velocity, depicting similarity to the increase in the magnitude of electric field forces and greater shear rates at microchannel walls affecting CFL formation and EOF velocity. Such correlation depicts a future direction in whether SIF blood flow can be observed and characterized theoretically further through the lens of the relationship between blood flow and shear forces exhibited by external energy.

The intricate link between the CFL and external forces, more specifically the externally applied electric field, can receive further attention to provide a more complete framework for the mechanisms between IR radiation and EZ formation. Such characterization may also contribute to a greater comprehension of the role IR can play in CFL formation next to the endothelial glycocalyx layer as well as its role as a driving force to propel blood flow, similar to the SIF, but without the commonly assumed pressure force from heart contraction as a source of driving force.

5.3. Challenges

Although there have been significant improvements in blood flow modeling under LOC systems over the past decade, there are still notable constraints that may require special attention for numerical simulation applications to benefit the adaptability of the designs and functionalities of LOC devices. Several points that require special attention are mentioned below:

1.The majority of CFD models operate under the relationship between the viscoelasticity of blood and the shear rate conditions of flow. The relative effect exhibited by the presence of highly populated RBCs in whole blood and their forces amongst the cells themselves under complex flows often remains unclearly defined. Furthermore, the full range of cell populations in whole blood requires a much more computational load for numerical modeling. Therefore, a vital goal for future research is to evaluate a reduced modeling method where the impact of cell–cell interaction on the viscoelastic property of blood is considered.
2.Current computational methods on hemodynamics rely on continuum models based upon non-Newtonian rheology at the macroscale rather than at molecular and cellular levels. Careful considerations should be made for the development of a constructive framework for the physical and temporal scales of micro/nanoscale systems to evaluate the intricate relationship between fluid driving forces, dynamic viscosity, and elasticity.
3.Viscoelastic fluids under the impact of externally applied electric forces often deviate from the assumptions of no-slip boundary conditions due to the unique flow conditions induced by externally applied forces. Furthermore, the mechanism of vortex formation and viscoelastic flow instability at laminar flow conditions should be better defined through the lens of the microfluidic flow phenomenon to optimize the prediction of viscoelastic flow across different geometrical layouts. Mathematical models and numerical methods are needed to better predict such disturbance caused by external forces and the viscoelasticity of fluids at such a small scale.
4.Under practical situations, zeta potential distribution at channel walls frequently deviates from the common assumption of a constant distribution because of manufacturing faults or inherent surface charges prior to the introduction of electrokinetic influence. These discrepancies frequently lead to inconsistent surface potential distribution, such as excess positive ions at relatively more negatively charged walls. Accordingly, unpredicted vortex formation and flow instability may occur. Therefore, careful consideration should be given to these discrepancies and how they could trigger the transport process and unexpected results of a microdevice.

Author Information

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  • Corresponding Authors
    • Zhe Chen – Department of Chemical Engineering, School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, P. R. China;  Email: zaccooky@sjtu.edu.cn
    • Bo Ouyang – Department of Chemical Engineering, School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, P. R. China;  Email: bouy93@sjtu.edu.cn
    • Zheng-Hong Luo – Department of Chemical Engineering, School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, P. R. China;  Orcidhttps://orcid.org/0000-0001-9011-6020; Email: luozh@sjtu.edu.cn
  • Authors
    • Bin-Jie Lai – Department of Chemical Engineering, School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, P. R. China;  Orcidhttps://orcid.org/0009-0002-8133-5381
    • Li-Tao Zhu – Department of Chemical Engineering, School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, P. R. China;  Orcidhttps://orcid.org/0000-0001-6514-8864
  • NotesThe authors declare no competing financial interest.

Acknowledgments

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This work was supported by the National Natural Science Foundation of China (No. 22238005) and the Postdoctoral Research Foundation of China (No. GZC20231576).

Vocabulary

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Microfluidicsthe field of technological and scientific study that investigates fluid flow in channels with dimensions between 1 and 1000 μm
Lab-on-a-Chip Technologythe field of research and technological development aimed at integrating the micro/nanofluidic characteristics to conduct laboratory processes on handheld devices
Computational Fluid Dynamics (CFD)the method utilizing computational abilities to predict physical fluid flow behaviors mathematically through solving the governing equations of corresponding fluid flows
Shear Ratethe rate of change in velocity where one layer of fluid moves past the adjacent layer
Viscoelasticitythe property holding both elasticity and viscosity characteristics relying on the magnitude of applied shear stress and time-dependent strain
Electro-osmosisthe flow of fluid under an applied electric field when charged solid surface is in contact with the bulk fluid
Vortexthe rotating motion of a fluid revolving an axis line

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Predicting solid-state phase transformations during metal additive manufacturing: A case study on electron-beam powder bed fusion of Inconel-738

Predicting solid-state phase transformations during metal additive manufacturing: A case study on electron-beam powder bed fusion of Inconel-738

금속 적층 제조 중 고체 상 변형 예측: Inconel-738의 전자빔 분말층 융합에 대한 사례 연구

Nana Kwabena Adomako a, Nima Haghdadi a, James F.L. Dingle bc, Ernst Kozeschnik d, Xiaozhou Liao bc, Simon P. Ringer bc, Sophie Primig a

Abstract

Metal additive manufacturing (AM) has now become the perhaps most desirable technique for producing complex shaped engineering parts. However, to truly take advantage of its capabilities, advanced control of AM microstructures and properties is required, and this is often enabled via modeling. The current work presents a computational modeling approach to studying the solid-state phase transformation kinetics and the microstructural evolution during AM. Our approach combines thermal and thermo-kinetic modelling. A semi-analytical heat transfer model is employed to simulate the thermal history throughout AM builds. Thermal profiles of individual layers are then used as input for the MatCalc thermo-kinetic software. The microstructural evolution (e.g., fractions, morphology, and composition of individual phases) for any region of interest throughout the build is predicted by MatCalc. The simulation is applied to an IN738 part produced by electron beam powder bed fusion to provide insights into how γ′ precipitates evolve during thermal cycling. Our simulations show qualitative agreement with our experimental results in predicting the size distribution of γ′ along the build height, its multimodal size character, as well as the volume fraction of MC carbides. Our findings indicate that our method is suitable for a range of AM processes and alloys, to predict and engineer their microstructures and properties.

Graphical Abstract

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Keywords

Additive manufacturing, Simulation, Thermal cycles, γ′ phase, IN738

1. Introduction

Additive manufacturing (AM) is an advanced manufacturing method that enables engineering parts with intricate shapes to be fabricated with high efficiency and minimal materials waste. AM involves building up 3D components layer-by-layer from feedstocks such as powder [1]. Various alloys, including steel, Ti, Al, and Ni-based superalloys, have been produced using different AM techniques. These techniques include directed energy deposition (DED), electron- and laser powder bed fusion (E-PBF and L-PBF), and have found applications in a variety of industries such as aerospace and power generation [2][3][4]. Despite the growing interest, certain challenges limit broader applications of AM fabricated components in these industries and others. One of such limitations is obtaining a suitable and reproducible microstructure that offers the desired mechanical properties consistently. In fact, the AM as-built microstructure is highly complex and considerably distinctive from its conventionally processed counterparts owing to the complicated thermal cycles arising from the deposition of several layers upon each other [5][6].

Several studies have reported that the solid-state phases and solidification microstructure of AM processed alloys such as CMSX-4, CoCr [7][8], Ti-6Al-4V [9][10][11]IN738 [6]304L stainless steel [12], and IN718 [13][14] exhibit considerable variations along the build direction. For instance, references [9][10] have reported that there is a variation in the distribution of α and β phases along the build direction in Ti-alloys. Similarly, the microstructure of an L-PBF fabricated martensitic steel exhibits variations in the fraction of martensite [15]. Furthermore, some of the present authors and others [6][16][17][18][19][20] have recently reviewed and reported that there is a difference in the morphology and fraction of nanoscale precipitates as a function of build height in Ni-based superalloys. These non-uniformities in the as-built microstructure result in an undesired heterogeneity in mechanical and other important properties such as corrosion and oxidation [19][21][22][23]. To obtain the desired microstructure and properties, additional processing treatments are utilized, but this incurs extra costs and may lead to precipitation of detrimental phases and grain coarsening. Therefore, a through-process understanding of the microstructure evolution under repeated heating and cooling is now needed to further advance 3D printed microstructure and property control.

It is now commonly understood that the microstructure evolution during printing is complex, and most AM studies concentrate on the microstructure and mechanical properties of the final build only. Post-printing studies of microstructure characteristics at room temperature miss crucial information on how they evolve. In-situ measurements and modelling approaches are required to better understand the complex microstructural evolution under repeated heating and cooling. Most in-situ measurements in AM focus on monitoring the microstructural changes, such as phase transformations and melt pool dynamics during fabrication using X-ray scattering and high-speed X-ray imaging [24][25][26][27]. For example, Zhao et al. [25] measured the rate of solidification and described the α/β phase transformation during L-PBF of Ti-6Al-4V in-situ. Also, Wahlmann et al. [21] recently used an L-PBF machine coupled with X-ray scattering to investigate the changes in CMSX-4 phase during successive melting processes. Although these techniques provide significant understanding of the basic principles of AM, they are not widely accessible. This is due to the great cost of the instrument, competitive application process, and complexities in terms of the experimental set-up, data collection, and analysis [26][28].

Computational modeling techniques are promising and more widely accessible tools that enable advanced understanding, prediction, and engineering of microstructures and properties during AM. So far, the majority of computational studies have concentrated on physics based process models for metal AM, with the goal of predicting the temperature profile, heat transfer, powder dynamics, and defect formation (e.g., porosity) [29][30]. In recent times, there have been efforts in modeling of the AM microstructure evolution using approaches such as phase-field [31], Monte Carlo (MC) [32], and cellular automata (CA) [33], coupled with finite element simulations for temperature profiles. However, these techniques are often restricted to simulating the evolution of solidification microstructures (e.g., grain and dendrite structure) and defects (e.g., porosity). For example, Zinovieva et al. [33] predicted the grain structure of L-PBF Ti-6Al-4V using finite difference and cellular automata methods. However, studies on the computational modelling of the solid-state phase transformations, which largely determine the resulting properties, remain limited. This can be attributed to the multi-component and multi-phase nature of most engineering alloys in AM, along with the complex transformation kinetics during thermal cycling. This kind of research involves predictions of the thermal cycle in AM builds, and connecting it to essential thermodynamic and kinetic data as inputs for the model. Based on the information provided, the thermokinetic model predicts the history of solid-state phase microstructure evolution during deposition as output. For example, a multi-phase, multi-component mean-field model has been developed to simulate the intermetallic precipitation kinetics in IN718 [34] and IN625 [35] during AM. Also, Basoalto et al. [36] employed a computational framework to examine the contrasting distributions of process-induced microvoids and precipitates in two Ni-based superalloys, namely IN718 and CM247LC. Furthermore, McNamara et al. [37] established a computational model based on the Johnson-Mehl-Avrami model for non-isothermal conditions to predict solid-state phase transformation kinetics in L-PBF IN718 and DED Ti-6Al-4V. These models successfully predicted the size and volume fraction of individual phases and captured the repeated nucleation and dissolution of precipitates that occur during AM.

In the current study, we propose a modeling approach with appreciably short computational time to investigate the detailed microstructural evolution during metal AM. This may include obtaining more detailed information on the morphologies of phases, such as size distribution, phase fraction, dissolution and nucleation kinetics, as well as chemistry during thermal cycling and final cooling to room temperature. We utilize the combination of the MatCalc thermo-kinetic simulator and a semi-analytical heat conduction model. MatCalc is a software suite for simulation of phase transformations, microstructure evolution and certain mechanical properties in engineering alloys. It has successfully been employed to simulate solid-state phase transformations in Ni-based superalloys [38][39], steels [40], and Al alloys [41] during complex thermo-mechanical processes. MatCalc uses the classical nucleation theory as well as the so-called Svoboda-Fischer-Fratzl-Kozeschnik (SFFK) growth model as the basis for simulating precipitation kinetics [42]. Although MatCalc was originally developed for conventional thermo-mechanical processes, we will show that it is also applicable for AM if the detailed time-temperature profile of the AM build is known. The semi-analytical heat transfer code developed by Stump and Plotkowski [43] is used to simulate these profile throughout the AM build.

1.1. Application to IN738

Inconel-738 (IN738) is a precipitation hardening Ni-based superalloy mainly employed in high-temperature components, e.g. in gas turbines and aero-engines owing to its exceptional mechanical properties at temperatures up to 980 °C, coupled with high resistance to oxidation and corrosion [44]. Its superior high-temperature strength (∼1090 MPa tensile strength) is provided by the L12 ordered Ni3(Al,Ti) γ′ phase that precipitates in a face-centered cubic (FCC) γ matrix [45][46]. Despite offering great properties, IN738, like most superalloys with high γ′ fractions, is challenging to process owing to its propensity to hot cracking [47][48]. Further, machining of such alloys is challenging because of their high strength and work-hardening rates. It is therefore difficult to fabricate complex INC738 parts using traditional manufacturing techniques like casting, welding, and forging.

The emergence of AM has now made it possible to fabricate such parts from IN738 and other superalloys. Some of the current authors’ recent research successfully applied E-PBF to fabricate defect-free IN738 containing γ′ throughout the build [16][17]. The precipitated γ′ were heterogeneously distributed. In particular, Haghdadi et al. [16] studied the origin of the multimodal size distribution of γ′, while Lim et al. [17] investigated the gradient in γ′ character with build height and its correlation to mechanical properties. Based on these results, the present study aims to extend the understanding of the complex and site-specific microstructural evolution in E-PBF IN738 by using a computational modelling approach. New experimental evidence (e.g., micrographs not published previously) is presented here to support the computational results.

2. Materials and Methods

2.1. Materials preparation

IN738 Ni-based superalloy (59.61Ni-8.48Co-7.00Al-17.47Cr-3.96Ti-1.01Mo-0.81W-0.56Ta-0.49Nb-0.47C-0.09Zr-0.05B, at%) gas-atomized powder was used as feedstock. The powders, with average size of 60 ± 7 µm, were manufactured by Praxair and distributed by Astro Alloys Inc. An Arcam Q10 machine by GE Additive with an acceleration voltage of 60 kV was used to fabricate a 15 × 15 × 25 mm3 block (XYZ, Z: build direction) on a 316 stainless steel substrate. The block was 3D-printed using a ‘random’ spot melt pattern. The random spot melt pattern involves randomly selecting points in any given layer, with an equal chance of each point being melted. Each spot melt experienced a dwell time of 0.3 ms, and the layer thickness was 50 µm. Some of the current authors have previously characterized the microstructure of the very same and similar builds in more detail [16][17]. A preheat temperature of ∼1000 °C was set and kept during printing to reduce temperature gradients and, in turn, thermal stresses [49][50][51]. Following printing, the build was separated from the substrate through electrical discharge machining. It should be noted that this sample was simultaneously printed with the one used in [17] during the same build process and on the same build plate, under identical conditions.

2.2. Microstructural characterization

The printed sample was longitudinally cut in the direction of the build using a Struers Accutom-50, ground, and then polished to 0.25 µm suspension via standard techniques. The polished x-z surface was electropolished and etched using Struers A2 solution (perchloric acid in ethanol). Specimens for image analysis were polished using a 0.06 µm colloidal silica. Microstructure analyses were carried out across the height of the build using optical microscopy (OM) and scanning electron microscopy (SEM) with focus on the microstructure evolution (γ′ precipitates) in individual layers. The position of each layer being analyzed was determined by multiplying the layer number by the layer thickness (50 µm). It should be noted that the position of the first layer starts where the thermal profile is tracked (in this case, 2 mm from the bottom). SEM images were acquired using a JEOL 7001 field emission microscope. The brightness and contrast settings, acceleration voltage of 15 kV, working distance of 10 mm, and other SEM imaging parameters were all held constant for analysis of the entire build. The ImageJ software was used for automated image analysis to determine the phase fraction and size of γ′ precipitates and carbides. A 2-pixel radius Gaussian blur, following a greyscale thresholding and watershed segmentation was used [52]. Primary γ′ sizes (>50 nm), were measured using equivalent spherical diameters. The phase fractions were considered equal to the measured area fraction. Secondary γ′ particles (<50 nm) were not considered here. The γ′ size in the following refers to the diameter of a precipitate.

2.3. Hardness testing

A Struers DuraScan tester was utilized for Vickers hardness mapping on a polished x-z surface, from top to bottom under a maximum load of 100 mN and 10 s dwell time. 30 micro-indentations were performed per row. According to the ASTM standard [53], the indentations were sufficiently distant (∼500 µm) to assure that strain-hardened areas did not interfere with one another.

2.4. Computational simulation of E-PBF IN738 build

2.4.1. Thermal profile modeling

The thermal history was generated using the semi-analytical heat transfer code (also known as the 3DThesis code) developed by Stump and Plotkowski [43]. This code is an open-source C++ program which provides a way to quickly simulate the conductive heat transfer found in welding and AM. The key use case for the code is the simulation of larger domains than is practicable with Computational Fluid Dynamics/Finite Element Analysis programs like FLOW-3D AM. Although simulating conductive heat transfer will not be an appropriate simplification for some investigations (for example the modelling of keyholding or pore formation), the 3DThesis code does provide fast estimates of temperature, thermal gradient, and solidification rate which can be useful for elucidating microstructure formation across entire layers of an AM build. The mathematics involved in the code is as follows:

In transient thermal conduction during welding and AM, with uniform and constant thermophysical properties and without considering fluid convection and latent heat effects, energy conservation can be expressed as:(1)��∂�∂�=�∇2�+�̇where � is density, � specific heat, � temperature, � time, � thermal conductivity, and �̇ a volumetric heat source. By assuming a semi-infinite domain, Eq. 1 can be analytically solved. The solution for temperature at a given time (t) using a volumetric Gaussian heat source is presented as:(2)��,�,�,�−�0=33�����32∫0�1������exp−3�′�′2��+�′�′2��+�′�′2����′(3)and��=12��−�′+��2for�=�,�,�(4)and�′�′=�−���′Where � is the vector �,�,� and �� is the location of the heat source.

The numerical integration scheme used is an adaptive Gaussian quadrature method based on the following nondimensionalization:(5)�=��xy2�,�′=��xy2�′,�=��xy,�=��xy,�=��xy,�=���xy

A more detailed explanation of the mathematics can be found in reference [43].

The main source of the thermal cycling present within a powder-bed fusion process is the fusion of subsequent layers. Therefore, regions near the top of a build are expected to undergo fewer thermal cycles than those closer to the bottom. For this purpose, data from the single scan’s thermal influence on multiple layers was spliced to represent the thermal cycles experienced at a single location caused by multiple subsequent layers being fused.

The cross-sectional area simulated by this model was kept constant at 1 × 1 mm2, and the depth was dependent on the build location modelled with MatCalc. For a build location 2 mm from the bottom, the maximum number of layers to simulate is 460. Fig. 1a shows a stitched overview OM image of the entire build indicating the region where this thermal cycle is simulated and tracked. To increase similarity with the conditions of the physical build, each thermal history was constructed from the results of two simulations generated with different versions of a random scan path. The parameters used for these thermal simulations can be found in Table 1. It should be noted that the main purpose of the thermal profile modelling was to demonstrate how the conditions at different locations of the build change relative to each other. Accurately predicting the absolute temperature during the build would require validation via a temperature sensor measurement during the build process which is beyond the scope of the study. Nonetheless, to establish the viability of the heat source as a suitable approximation for this study, an additional sensitivity analysis was conducted. This analysis focused on the influence of energy input on γ′ precipitation behavior, the central aim of this paper. This was achieved by employing varying beam absorption energies (0.76, 0.82 – the values utilized in the simulation, and 0.9). The direct impact of beam absorption efficiency on energy input into the material was investigated. Specifically, the initial 20 layers of the build were simulated and subsequently compared to experimental data derived from SEM. While phase fractions were found to be consistent across all conditions, disparities emerged in the mean size of γ′ precipitates. An absorption efficiency of 0.76 yielded a mean size of approximately 70 nm. Conversely, absorption efficiencies of 0.82 and 0.9 exhibited remarkably similar mean sizes of around 130 nm, aligning closely with the outcomes of the experiments.

Fig. 1

Table 1. A list of parameters used in thermal simulation of E-PBF.

ParameterValue
Spatial resolution5 µm
Time step0.5 s
Beam diameter200 µm
Beam penetration depth1 µm
Beam power1200 W
Beam absorption efficiency0.82
Thermal conductivity25.37 W/(m⋅K)
Chamber temperature1000 °C
Specific heat711.756 J/(kg⋅K)
Density8110 kg/m3

2.4.2. Thermo-kinetic simulation

The numerical analyses of the evolution of precipitates was performed using MatCalc version 6.04 (rel 0.011). The thermodynamic (‘mc_ni.tdb’, version 2.034) and diffusion (‘mc_ni.ddb’, version 2.007) databases were used. MatCalc’s basic principles are elaborated as follows:

The nucleation kinetics of precipitates are computed using a computational technique based on a classical nucleation theory [54] that has been modified for systems with multiple components [42][55]. Accordingly, the transient nucleation rate (�), which expresses the rate at which nuclei are formed per unit volume and time, is calculated as:(6)�=�0��*∙�xp−�*�∙�∙exp−��where �0 denotes the number of active nucleation sites, �* the rate of atomic attachment, � the Boltzmann constant, � the temperature, �* the critical energy for nucleus formation, τ the incubation time, and t the time. � (Zeldovich factor) takes into consideration that thermal excitation destabilizes the nucleus as opposed to its inactive state [54]. Z is defined as follows:(7)�=−12�kT∂2∆�∂�2�*12where ∆� is the overall change in free energy due to the formation of a nucleus and n is the nucleus’ number of atoms. ∆�’s derivative is evaluated at n* (critical nucleus size). �* accounts for the long-range diffusion of atoms required for nucleation, provided that the matrix’ and precipitates’ composition differ. Svoboda et al. [42] developed an appropriate multi-component equation for �*, which is given by:(8)�*=4��*2�4�∑�=1��ki−�0�2�0��0�−1where �* denotes the critical radius for nucleation, � represents atomic distance, and � is the molar volume. �ki and �0� represent the concentration of elements in the precipitate and matrix, respectively. The parameter �0� denotes the rate of diffusion of the ith element within the matrix. The expression for the incubation time � is expressed as [54]:(9)�=12�*�2

and �*, which represents the critical energy for nucleation:(10)�*=16�3�3∆�vol2where � is the interfacial energy, and ∆Gvol the change in the volume free energy. The critical nucleus’ composition is similar to the γ′ phase’s equilibrium composition at the same temperature. � is computed based on the precipitate and matrix compositions, using a generalized nearest neighbor broken bond model, with the assumption of interfaces being planar, sharp, and coherent [56][57][58].

In Eq. 7, it is worth noting that �* represents the fundamental variable in the nucleation theory. It contains �3/∆�vol2 and is in the exponent of the nucleation rate. Therefore, even small variations in γ and/or ∆�vol can result in notable changes in �, especially if �* is in the order of �∙�. This is demonstrated in [38] for UDIMET 720 Li during continuous cooling, where these quantities change steadily during precipitation due to their dependence on matrix’ and precipitate’s temperature and composition. In the current work, these changes will be even more significant as the system is exposed to multiple cycles of rapid cooling and heating.

Once nucleated, the growth of a precipitate is assessed using the radius and composition evolution equations developed by Svoboda et al. [42] with a mean-field method that employs the thermodynamic extremal principle. The expression for the total Gibbs free energy of a thermodynamic system G, which consists of n components and m precipitates, is given as follows:(11)�=∑���0��0�+∑�=1�4���33��+∑�=1��ki�ki+∑�=1�4���2��.

The chemical potential of component � in the matrix is denoted as �0�(�=1,…,�), while the chemical potential of component � in the precipitate is represented by �ki(�=1,…,�,�=1,…,�). These chemical potentials are defined as functions of the concentrations �ki(�=1,…,�,�=1,…,�). The interface energy density is denoted as �, and �� incorporates the effects of elastic energy and plastic work resulting from the volume change of each precipitate.

Eq. (12) establishes that the total free energy of the system in its current state relies on the independent state variables: the sizes (radii) of the precipitates �� and the concentrations of each component �ki. The remaining variables can be determined by applying the law of mass conservation to each component �. This can be represented by the equation:(12)��=�0�+∑�=1�4���33�ki,

Furthermore, the global mass conservation can be expressed by equation:(13)�=∑�=1���When a thermodynamic system transitions to a more stable state, the energy difference between the initial and final stages is dissipated. This model considers three distinct forms of dissipation effects [42]. These include dissipations caused by the movement of interfaces, diffusion within the precipitate and diffusion within the matrix.

Consequently, �̇� (growth rate) and �̇ki (chemical composition’s rate of change) of the precipitate with index � are derived from the linear system of equation system:(14)�ij��=��where �� symbolizes the rates �̇� and �̇ki [42]. Index i contains variables for precipitate radius, chemical composition, and stoichiometric boundary conditions suggested by the precipitate’s crystal structure. Eq. (10) is computed separately for every precipitate �. For a more detailed description of the formulae for the coefficients �ij and �� employed in this work please refer to [59].

The MatCalc software was used to perform the numerical time integration of �̇� and �̇ki of precipitates based on the classical numerical method by Kampmann and Wagner [60]. Detailed information on this method can be found in [61]. Using this computational method, calculations for E-PBF thermal cycles (cyclic heating and cooling) were computed and compared to experimental data. The simulation took approximately 2–4 hrs to complete on a standard laptop.

3. Results

3.1. Microstructure

Fig. 1 displays a stitched overview image and selected SEM micrographs of various γ′ morphologies and carbides after observations of the X-Z surface of the build from the top to 2 mm above the bottom. Fig. 2 depicts a graph that charts the average size and phase fraction of the primary γ′, as it changes with distance from the top to the bottom of the build. The SEM micrographs show widespread primary γ′ precipitation throughout the entire build, with the size increasing in the top to bottom direction. Particularly, at the topmost height, representing the 460th layer (Z = 22.95 mm), as seen in Fig. 1b, the average size of γ′ is 110 ± 4 nm, exhibiting spherical shapes. This is representative of the microstructure after it solidifies and cools to room temperature, without experiencing additional thermal cycles. The γ′ size slightly increases to 147 ± 6 nm below this layer and remains constant until 0.4 mm (∼453rd layer) from the top. At this position, the microstructure still closely resembles that of the 460th layer. After the 453rd layer, the γ′ size grows rapidly to ∼503 ± 19 nm until reaching the 437th layer (1.2 mm from top). The γ′ particles here have a cuboidal shape, and a small fraction is coarser than 600 nm. γ′ continue to grow steadily from this position to the bottom (23 mm from the top). A small fraction of γ′ is > 800 nm.

Fig. 2

Besides primary γ′, secondary γ′ with sizes ranging from 5 to 50 nm were also found. These secondary γ′ precipitates, as seen in Fig. 1f, were present only in the bottom and middle regions. A detailed analysis of the multimodal size distribution of γ′ can be found in [16]. There is no significant variation in the phase fraction of the γ′ along the build. The phase fraction is ∼ 52%, as displayed in Fig. 2. It is worth mentioning that the total phase fraction of γ′ was estimated based on the primary γ′ phase fraction because of the small size of secondary γ′. Spherical MC carbides with sizes ranging from 50 to 400 nm and a phase fraction of 0.8% were also observed throughout the build. The carbides are the light grey precipitates in Fig. 1g. The light grey shade of carbides in the SEM images is due to their composition and crystal structure [52]. These carbides are not visible in Fig. 1b-e because they were dissolved during electro-etching carried out after electropolishing. In Fig. 1g, however, the sample was examined directly after electropolishing, without electro-etching.

Table 2 shows the nominal and measured composition of γ′ precipitates throughout the build by atom probe microscopy as determined in our previous study [17]. No build height-dependent composition difference was observed in either of the γ′ precipitate populations. However, there was a slight disparity between the composition of primary and secondary γ′. Among the main γ′ forming elements, the primary γ′ has a high Ti concentration while secondary γ′ has a high Al concentration. A detailed description of the atom distribution maps and the proxigrams of the constituent elements of γ′ throughout the build can be found in [17].

Table 2. Bulk IN738 composition determined using inductively coupled plasma atomic emission spectroscopy (ICP-AES). Compositions of γ, primary γ′, and secondary γ′ at various locations in the build measured by APT. This information is reproduced from data in Ref. [17] with permission.

at%NiCrCoAlMoWTiNbCBZrTaOthers
Bulk59.1217.478.487.001.010.813.960.490.470.050.090.560.46
γ matrix
Top50.4832.9111.591.941.390.820.440.80.030.030.020.24
Mid50.3732.6111.931.791.540.890.440.10.030.020.020.010.23
Bot48.1034.5712.082.141.430.880.480.080.040.030.010.12
Primary γ′
Top72.172.513.4412.710.250.397.780.560.030.020.050.08
Mid71.602.573.2813.550.420.687.040.730.010.030.040.04
Bot72.342.473.8612.500.260.447.460.500.050.020.020.030.04
Secondary γ′
Mid70.424.203.2314.190.631.035.340.790.030.040.040.05
Bot69.914.063.6814.320.811.045.220.650.050.100.020.11

3.2. Hardness

Fig. 3a shows the Vickers hardness mapping performed along the entire X-Z surface, while Fig. 3b shows the plot of average hardness at different build heights. This hardness distribution is consistent with the γ′ precipitate size gradient across the build direction in Fig. 1Fig. 2. The maximum hardness of ∼530 HV1 is found at ∼0.5 mm away from the top surface (Z = 22.5), where γ′ particles exhibit the smallest observed size in Fig. 2b. Further down the build (∼ 2 mm from the top), the hardness drops to the 440–490 HV1 range. This represents the region where γ′ begins to coarsen. The hardness drops further to 380–430 HV1 at the bottom of the build.

Fig. 3

3.3. Modeling of the microstructural evolution during E-PBF

3.3.1. Thermal profile modeling

Fig. 4 shows the simulated thermal profile of the E-PBF build at a location of 23 mm from the top of the build, using a semi-analytical heat conduction model. This profile consists of the time taken to deposit 460 layers until final cooling, as shown in Fig. 4a. Fig. 4b-d show the magnified regions of Fig. 4a and reveal the first 20 layers from the top, a single layer (first layer from the top), and the time taken for the build to cool after the last layer deposition, respectively.

Fig. 4

The peak temperatures experienced by previous layers decrease progressively as the number of layers increases but never fall below the build preheat temperature (1000 °C). Our simulated thermal cycle may not completely capture the complexity of the actual thermal cycle utilized in the E-PBF build. For instance, the top layer (Fig. 4c), also representing the first deposit’s thermal profile without additional cycles (from powder heating, melting, to solidification), recorded the highest peak temperature of 1390 °C. Although this temperature is above the melting range of the alloy (1230–1360 °C) [62], we believe a much higher temperature was produced by the electron beam to melt the powder. Nevertheless, the solidification temperature and dynamics are outside the scope of this study as our focus is on the solid-state phase transformations during deposition. It takes ∼25 s for each layer to be deposited and cooled to the build temperature. The interlayer dwell time is 125 s. The time taken for the build to cool to room temperature (RT) after final layer deposition is ∼4.7 hrs (17,000 s).

3.3.2. MatCalc simulation

During the MatCalc simulation, the matrix phase is defined as γ. γ′, and MC carbide are included as possible precipitates. The domain of these precipitates is set to be the matrix (γ), and nucleation is assumed to be homogenous. In homogeneous nucleation, all atoms of the unit volume are assumed to be potential nucleation sitesTable 3 shows the computational parameters used in the simulation. All other parameters were set at default values as recommended in the version 6.04.0011 of MatCalc. The values for the interfacial energies are automatically calculated according to the generalized nearest neighbor broken bond model and is one of the most outstanding features in MatCalc [56][57][58]. It should be noted that the elastic misfit strain was not included in the calculation. The output of MatCalc includes phase fraction, size, nucleation rate, and composition of the precipitates. The phase fraction in MatCalc is the volume fraction. Although the experimental phase fraction is the measured area fraction, it is relatively similar to the volume fraction. This is because of the generally larger precipitate size and similar morphology at the various locations along the build [63]. A reliable phase fraction comparison between experiment and simulation can therefore be made.

Table 3. Computational parameters used in the simulation.

Precipitation domainγ
Nucleation site γ′Bulk (homogenous)
Nucleation site MC carbideBulk (Homogenous)
Precipitates class size250
Regular solution critical temperature γ′2500 K[64]
Calculated interfacial energyγ′ = 0.080–0.140 J/m2 and MC carbide = 0.410–0.430 J/m2
3.3.2.1. Precipitate phase fraction

Fig. 5a shows the simulated phase fraction of γ′ and MC carbide during thermal cycling. Fig. 5b is a magnified view of 5a showing the simulated phase fraction at the center points of the top 70 layers, whereas Fig. 5c corresponds to the first two layers from the top. As mentioned earlier, the top layer (460th layer) represents the microstructure after solidification. The microstructure of the layers below is determined by the number of thermal cycles, which increases with distance to the top. For example, layers 459, 458, 457, up to layer 1 (region of interest) experience 1, 2, 3 and 459 thermal cycles, respectively. In the top layer in Fig. 5c, the volume fraction of γ′ and carbides increases with temperature. For γ′, it decreases to zero when the temperature is above the solvus temperature after a few seconds. Carbides, however, remain constant in their volume fraction reaching equilibrium (phase fraction ∼ 0.9%) in a short time. The topmost layer can be compared to the first deposit, and the peak in temperature symbolizes the stage where the electron beam heats the powder until melting. This means γ′ and carbide precipitation might have started in the powder particles during heating from the build temperature and electron beam until the onset of melting, where γ′ dissolves, but carbides remain stable [28].

Fig. 5

During cooling after deposition, γ′ reprecipitates at a temperature of 1085 °C, which is below its solvus temperature. As cooling progresses, the phase fraction increases steadily to ∼27% and remains constant at 1000 °C (elevated build temperature). The calculated equilibrium fraction of phases by MatCalc is used to show the complex precipitation characteristics in this alloy. Fig. 6 shows that MC carbides form during solidification at 1320 °C, followed by γ′, which precipitate when the solidified layer cools to 1140 °C. This indicates that all deposited layers might contain a negligible amount of these precipitates before subsequent layer deposition, while being at the 1000 °C build temperature or during cooling to RT. The phase diagram also shows that the equilibrium fraction of the γ′ increases as temperature decreases. For instance, at 1000, 900, and 800 °C, the phase fractions are ∼30%, 38%, and 42%, respectively.

Fig. 6

Deposition of subsequent layers causes previous layers to undergo phase transformations as they are exposed to several thermal cycles with different peak temperatures. In Fig. 5c, as the subsequent layer is being deposited, γ′ in the previous layer (459th layer) begins to dissolve as the temperature crosses the solvus temperature. This is witnessed by the reduction of the γ′ phase fraction. This graph also shows how this phase dissolves during heating. However, the phase fraction of MC carbide remains stable at high temperatures and no dissolution is seen during thermal cycling. Upon cooling, the γ′ that was dissolved during heating reprecipitates with a surge in the phase fraction until 1000 °C, after which it remains constant. This microstructure is similar to the solidification microstructure (layer 460), with a similar γ′ phase fraction (∼27%).

The complete dissolution and reprecipitation of γ′ continue for several cycles until the 50th layer from the top (layer 411), where the phase fraction does not reach zero during heating to the peak temperature (see Fig. 5d). This indicates the ‘partial’ dissolution of γ′, which continues progressively with additional layers. It should be noted that the peak temperatures for layers that underwent complete dissolution were much higher (1170–1300 °C) than the γ′ solvus.

The dissolution and reprecipitation of γ′ during thermal cycling are further confirmed in Fig. 7, which summarizes the nucleation rate, phase fraction, and concentration of major elements that form γ′ in the matrix. Fig. 7b magnifies a single layer (3rd layer from top) within the full dissolution region in Fig. 7a to help identify the nucleation and growth mechanisms. From Fig. 7b, γ′ nucleation begins during cooling whereby the nucleation rate increases to reach a maximum value of approximately 1 × 1020 m−3s−1. This fast kinetics implies that some rearrangement of atoms is required for γ′ precipitates to form in the matrix [65][66]. The matrix at this stage is in a non-equilibrium condition. Its composition is similar to the nominal composition and remains unchanged. The phase fraction remains insignificant at this stage although nucleation has started. The nucleation rate starts declining upon reaching the peak value. Simultaneously, diffusion-controlled growth of existing nuclei occurs, depleting the matrix of γ′ forming elements (Al and Ti). Thus, from (7)(11), ∆�vol continuously decreases until nucleation ceases. The growth of nuclei is witnessed by the increase in phase fraction until a constant level is reached at 27% upon cooling to and holding at build temperature. This nucleation event is repeated several times.

Fig. 7

At the onset of partial dissolution, the nucleation rate jumps to 1 × 1021 m−3s−1, and then reduces sharply at the middle stage of partial dissolution. The nucleation rate reaches 0 at a later stage. Supplementary Fig. S1 shows a magnified view of the nucleation rate, phase fraction, and thermal profile, underpinning this trend. The jump in nucleation rate at the onset is followed by a progressive reduction in the solute content of the matrix. The peak temperatures (∼1130–1160 °C) are lower than those in complete dissolution regions but still above or close to the γ′ solvus. The maximum phase fraction (∼27%) is similar to that of the complete dissolution regions. At the middle stage, the reduction in nucleation rate is accompanied by a sharp drop in the matrix composition. The γ′ fraction drops to ∼24%, where the peak temperatures of the layers are just below or at γ′ solvus. The phase fraction then increases progressively through the later stage of partial dissolution to ∼30% towards the end of thermal cycling. The matrix solute content continues to drop although no nucleation event is seen. The peak temperatures are then far below the γ′ solvus. It should be noted that the matrix concentration after complete dissolution remains constant. Upon cooling to RT after final layer deposition, the nucleation rate increases again, indicating new nucleation events. The phase fraction reaches ∼40%, with a further depletion of the matrix in major γ′ forming elements.

3.3.2.2. γ′ size distribution

Fig. 8 shows histograms of the γ′ precipitate size distributions (PSD) along the build height during deposition. These PSDs are predicted at the end of each layer of interest just before final cooling to room temperature, to separate the role of thermal cycles from final cooling on the evolution of γ′. The PSD for the top layer (layer 460) is shown in Fig. 8a (last solidified region with solidification microstructure). The γ′ size ranges from 120 to 230 nm and is similar to the 44 layers below (2.2 mm from the top).

Fig. 8

Further down the build, γ′ begins to coarsen after layer 417 (44th layer from top). Fig. 8c shows the PSD after the 44th layer, where the γ′ size exhibits two peaks at ∼120–230 and ∼300 nm, with most of the population being in the former range. This is the onset of partial dissolution where simultaneously with the reprecipitation and growth of fresh γ′, the undissolved γ′ grows rapidly through diffusive transport of atoms to the precipitates. This is shown in Fig. 8c, where the precipitate class sizes between 250 and 350 represent the growth of undissolved γ′. Although this continues in the 416th layer, the phase fractions plot indicates that the onset of partial dissolution begins after the 411th layer. This implies that partial dissolution started early, but the fraction of undissolved γ′ was too low to impact the phase fraction. The reprecipitated γ′ are mostly in the 100–220 nm class range and similar to those observed during full dissolution.

As the number of layers increases, coarsening intensifies with continued growth of more undissolved γ′, and reprecipitation and growth of partially dissolved ones. Fig. 8d, e, and f show this sequence. Further down the build, coarsening progresses rapidly, as shown in Figs. 8d, 8e, and 8f. The γ′ size ranges from 120 to 1100 nm, with the peaks at 160, 180, and 220 nm in Figs. 8d, 8e, and 8f, respectively. Coarsening continues until nucleation ends during dissolution, where only the already formed γ′ precipitates continue to grow during further thermal cycling. The γ′ size at this point is much larger, as observed in layers 361 and 261, and continues to increase steadily towards the bottom (layer 1). Two populations in the ranges of ∼380–700 and ∼750–1100 nm, respectively, can be seen. The steady growth of γ′ towards the bottom is confirmed by the gradual decrease in the concentration of solute elements in the matrix (Fig. 7a). It should be noted that for each layer, the γ′ class with the largest size originates from continuous growth of the earliest set of the undissolved precipitates.

Fig. 9Fig. 10 and supplementary Figs. S2 and S3 show the γ′ size evolution during heating and cooling of a single layer in the full dissolution region, and early, middle stages, and later stages of partial dissolution, respectively. In all, the size of γ′ reduces during layer heating. Depending on the peak temperature of the layer which varies with build height, γ′ are either fully or partially dissolved as mentioned earlier. Upon cooling, the dissolved γ′ reprecipitate.

Fig. 9
Fig. 10

In Fig. 9, those layers that underwent complete dissolution (top layers) were held above γ′ solvus temperature for longer. In Fig. 10, layers at the early stage of partial dissolution spend less time in the γ′ solvus temperature region during heating, leading to incomplete dissolution. In such conditions, smaller precipitates are fully dissolved while larger ones shrink [67]. Layers in the middle stages of partial dissolution have peak temperatures just below or at γ′ solvus, not sufficient to achieve significant γ′ dissolution. As seen in supplementary Fig. S2, only a few smaller γ′ are dissolved back into the matrix during heating, i.e., growth of precipitates is more significant than dissolution. This explains the sharp decrease in concentration of Al and Ti in the matrix in this layer.

The previous sections indicate various phenomena such as an increase in phase fraction, further depletion of matrix composition, and new nucleation bursts during cooling. Analysis of the PSD after the final cooling of the build to room temperature allows a direct comparison to post-printing microstructural characterization. Fig. 11 shows the γ′ size distribution of layer 1 (460th layer from the top) after final cooling to room temperature. Precipitation of secondary γ′ is observed, leading to the multimodal size distribution of secondary and primary γ′. The secondary γ′ size falls within the 10–80 nm range. As expected, a further growth of the existing primary γ′ is also observed during cooling.

Fig. 11
3.3.2.3. γ′ chemistry after deposition

Fig. 12 shows the concentration of the major elements that form γ′ (Al, Ti, and Ni) in the primary and secondary γ′ at the bottom of the build, as calculated by MatCalc. The secondary γ′ has a higher Al content (13.5–14.5 at% Al), compared to 13 at% Al in the primary γ′. Additionally, within the secondary γ′, the smallest particles (∼10 nm) have higher Al contents than larger ones (∼70 nm). In contrast, for the primary γ′, there is no significant variation in the Al content as a function of their size. The Ni concentration in secondary γ′ (71.1–72 at%) is also higher in comparison to the primary γ′ (70 at%). The smallest secondary γ′ (∼10 nm) have higher Ni contents than larger ones (∼70 nm), whereas there is no substantial change in the Ni content of primary γ′, based on their size. As expected, Ti shows an opposite size-dependent variation. It ranges from ∼ 7.7–8.7 at% Ti in secondary γ′ to ∼9.2 at% in primary γ′. Similarly, within the secondary γ′, the smallest (∼10 nm) have lower Al contents than the larger ones (∼70 nm). No significant variation is observed for Ti content in primary γ′.

Fig. 12

4. Discussion

A combined modelling method is utilized to study the microstructural evolution during E-PBF of IN738. The presented results are discussed by examining the precipitation and dissolution mechanism of γ′ during thermal cycling. This is followed by a discussion on the phase fraction and size evolution of γ′ during thermal cycling and after final cooling. A brief discussion on carbide morphology is also made. Finally, a comparison is made between the simulation and experimental results to assess their agreement.

4.1. γ′ morphology as a function of build height

4.1.1. Nucleation of γ′

The fast precipitation kinetics of the γ′ phase enables formation of γ′ upon quenching from higher temperatures (above solvus) during thermal cycling [66]. In Fig. 7b, for a single layer in the full dissolution region, during cooling, the initial increase in nucleation rate signifies the first formation of nuclei. The slight increase in nucleation rate during partial dissolution, despite a decrease in the concentration of γ′ forming elements, may be explained by the nucleation kinetics. During partial dissolution and as the precipitates shrink, it is assumed that the regions at the vicinity of partially dissolved precipitates are enriched in γ′ forming elements [68][69]. This differs from the full dissolution region, in which case the chemical composition is evenly distributed in the matrix. Several authors have attributed the solute supersaturation of the matrix around primary γ′ to partial dissolution during isothermal ageing [69][70][71][72]. The enhanced supersaturation in the regions close to the precipitates results in a much higher driving force for nucleation, leading to a higher nucleation rate upon cooling. This phenomenon can be closely related to the several nucleation bursts upon continuous cooling of Ni-based superalloys, where second nucleation bursts exhibit higher nucleation rates [38][68][73][74].

At middle stages of partial dissolution, the reduction in the nucleation rate indicates that the existing composition and low supersaturation did not trigger nucleation as the matrix was closer to the equilibrium state. The end of a nucleation burst means that the supersaturation of Al and Ti has reached a low level, incapable of providing sufficient driving force during cooling to or holding at 1000 °C for further nucleation [73]. Earlier studies on Ni-based superalloys have reported the same phenomenon during ageing or continuous cooling from the solvus temperature to RT [38][73][74].

4.1.2. Dissolution of γ′ during thermal cycling

γ′ dissolution kinetics during heating are fast when compared to nucleation due to exponential increase in phase transformation and diffusion activities with temperature [65]. As shown in Fig. 9Fig. 10, and supplementary Figs. S2 and S3, the reduction in γ′ phase fraction and size during heating indicates γ′ dissolution. This is also revealed in Fig. 5 where phase fraction decreases upon heating. The extent of γ′ dissolution mostly depends on the temperature, time spent above γ′ solvus, and precipitate size [75][76][77]. Smaller γ′ precipitates are first to be dissolved [67][77][78]. This is mainly because more solute elements need to be transported away from large γ′ precipitates than from smaller ones [79]. Also, a high temperature above γ′ solvus temperature leads to a faster dissolution rate [80]. The equilibrium solvus temperature of γ′ in IN738 in our MatCalc simulation (Fig. 6) and as reported by Ojo et al. [47] is 1140 °C and 1130–1180 °C, respectively. This means the peak temperature experienced by previous layers decreases progressively from γ′ supersolvus to subsolvus, near-solvus, and far from solvus as the number of subsequent layers increases. Based on the above, it can be inferred that the degree of dissolution of γ′ contributes to the gradient in precipitate distribution.

Although the peak temperatures during later stages of partial dissolution are much lower than the equilibrium γ′ solvus, γ′ dissolution still occurs but at a significantly lower rate (supplementary Fig. S3). Wahlmann et al. [28] also reported a similar case where they observed the rapid dissolution of γ′ in CMSX-4 during fast heating and cooling cycles at temperatures below the γ′ solvus. They attributed this to the γ′ phase transformation process taking place in conditions far from the equilibrium. While the same reasoning may be valid for our study, we further believe that the greater surface area to volume ratio of the small γ′ precipitates contributed to this. This ratio means a larger area is available for solute atoms to diffuse into the matrix even at temperatures much below the solvus [81].

4.2. γ′ phase fraction and size evolution

4.2.1. During thermal cycling

In the first layer, the steep increase in γ′ phase fraction during heating (Fig. 5), which also represents γ′ precipitation in the powder before melting, has qualitatively been validated in [28]. The maximum phase fraction of 27% during the first few layers of thermal cycling indicates that IN738 theoretically could reach the equilibrium state (∼30%), but the short interlayer time at the build temperature counteracts this. The drop in phase fraction at middle stages of partial dissolution is due to the low number of γ′ nucleation sites [73]. It has been reported that a reduction of γ′ nucleation sites leads to a delay in obtaining the final volume fraction as more time is required for γ′ precipitates to grow and reach equilibrium [82]. This explains why even upon holding for 150 s before subsequent layer deposition, the phase fraction does not increase to those values that were observed in the previous full γ′ dissolution regions. Towards the end of deposition, the increase in phase fraction to the equilibrium value of 30% is as a result of the longer holding at build temperature or close to it [83].

During thermal cycling, γ′ particles begin to grow immediately after they first precipitate upon cooling. This is reflected in the rapid increase in phase fraction and size during cooling in Fig. 5 and supplementary Fig. S2, respectively. The rapid growth is due to the fast diffusion of solute elements at high temperatures [84]. The similar size of γ′ for the first 44 layers from the top can be attributed to the fact that all layers underwent complete dissolution and hence, experienced the same nucleation event and growth during deposition. This corresponds with the findings by Balikci et al. [85], who reported that the degree of γ′ precipitation in IN738LC does not change when a solution heat treatment is conducted above a certain critical temperature.

The increase in coarsening rate (Fig. 8) during thermal cycling can first be ascribed to the high peak temperature of the layers [86]. The coarsening rate of γ′ is known to increase rapidly with temperature due to the exponential growth of diffusion activity. Also, the simultaneous dissolution with coarsening could be another reason for the high coarsening rate, as γ′ coarsening is a diffusion-driven process where large particles grow by consuming smaller ones [78][84][86][87]. The steady growth of γ′ towards the bottom of the build is due to the much lower layer peak temperature, which is almost close to the build temperature, and reduced dissolution activity, as is seen in the much lower solute concentration in γ′ compared to those in the full and partial dissolution regions.

4.2.2. During cooling

The much higher phase fraction of ∼40% upon cooling signifies the tendency of γ′ to reach equilibrium at lower temperatures (Fig. 4). This is due to the precipitation of secondary γ′ and a further increase in the size of existing primary γ′, which leads to a multimodal size distribution of γ′ after cooling [38][73][88][89][90]. The reason for secondary γ′ formation during cooling is as follows: As cooling progresses, it becomes increasingly challenging to redistribute solute elements in the matrix owing to their lower mobility [38][73]. A higher supersaturation level in regions away from or free of the existing γ′ precipitates is achieved, making them suitable sites for additional nucleation bursts. More cooling leads to the growth of these secondary γ′ precipitates, but as the temperature and in turn, the solute diffusivity is low, growth remains slow.

4.3. Carbides

MC carbides in IN738 are known to have a significant impact on the high-temperature strength. They can also act as effective hardening particles and improve the creep resistance [91]. Precipitation of MC carbides in IN738 and several other superalloys is known to occur during solidification or thermal treatments (e.g., hot isostatic pressing) [92]. In our case, this means that the MC carbides within the E-PBF build formed because of the thermal exposure from the E-PBF thermal cycle in addition to initial solidification. Our simulation confirms this as MC carbides appear during layer heating (Fig. 5). The constant and stable phase fraction of MC carbides during thermal cycling can be attributed to their high melting point (∼1360 °C) and the short holding time at peak temperatures [75][93][94]. The solvus temperature for most MC carbides exceeds most of the peak temperatures observed in our simulation, and carbide dissolution kinetics at temperatures above the solvus are known to be comparably slow [95]. The stable phase fraction and random distribution of MC carbides signifies the slight influence on the gradient in hardness.

4.4. Comparison of simulations and experiments

4.4.1. Precipitate phase fraction and morphology as a function of build height

A qualitative agreement is observed for the phase fraction of carbides, i.e. ∼0.8% in the experiment and ∼0.9% in the simulation. The phase fraction of γ′ differs, with the experiment reporting a value of ∼51% and the simulation, 40%. Despite this, the size distribution of primary γ′ along the build shows remarkable consistency between experimental and computational analyses. It is worth noting that the primary γ′ morphology in the experimental analysis is observed in the as-fabricated state, whereas the simulation (Fig. 8) captures it during deposition process. The primary γ′ size in the experiment is expected to experience additional growth during the cooling phase. Regardless, both show similar trends in primary γ′ size increments from the top to the bottom of the build. The larger primary γ’ size in the simulation versus the experiment can be attributed to the fact that experimental and simulation results are based on 2D and 3D data, respectively. The absence of stereological considerations [96] in our analysis could have led to an underestimation of the precipitate sizes from SEM measurements. The early starts of coarsening (8th layer) in the experiment compared to the simulation (45th layer) can be attributed to a higher actual γ′ solvus temperature than considered in our simulation [47]. The solvus temperature of γ′ in a Ni-based superalloy is mainly determined by the detailed composition. A high amount of Cr and Co are known to reduce the solvus temperature, whereas Ta and Mo will increase it [97][98][99]. The elemental composition from our experimental work was used for the simulation except for Ta. It should be noted that Ta is not included in the thermodynamic database in MatCalc used, and this may have reduced the solvus temperature. This could also explain the relatively higher γ′ phase fraction in the experiment than in simulation, as a higher γ′ solvus temperature will cause more γ′ to precipitate and grow early during cooling [99][100].

Another possible cause of this deviation can be attributed to the extent of γ′ dissolution, which is mainly determined by the peak temperature. It can be speculated that individual peak temperatures at different layers in the simulation may have been over-predicted. However, one needs to consider that the true thermal profile is likely more complicated in the actual E-PBF process [101]. For example, the current model assumes that the thermophysical properties of the material are temperature-independent, which is not realistic. Many materials, including IN738, exhibit temperature-dependent properties such as thermal conductivityspecific heat capacity, and density [102]. This means that heat transfer simulations may underestimate or overestimate the temperature gradients and cooling rates within the powder bed and the solidified part. Additionally, the model does not account for the reduced thermal diffusivity through unmelted powder, where gas separating the powder acts as insulation, impeding the heat flow [1]. In E-PBF, the unmelted powder regions with trapped gas have lower thermal diffusivity compared to the fully melted regions, leading to localized temperature variations, and altered solidification behavior. These limitations can impact the predictions, particularly in relation to the carbide dissolution, as the peak temperatures may be underestimated.

While acknowledging these limitations, it is worth emphasizing that achieving a detailed and accurate representation of each layer’s heat source would impose tough computational challenges. Given the substantial layer count in E-PBF, our decision to employ a semi-analytical approximation strikes a balance between computational feasibility and the capture of essential trends in thermal profiles across diverse build layers. In future work, a dual-calibration strategy is proposed to further reduce simulation-experiment disparities. By refining temperature-independent thermophysical property approximations and absorptivity in the heat source model, and by optimizing interfacial energy descriptions in the kinetic model, the predictive precision could be enhanced. Further refining the simulation controls, such as adjusting the precipitate class size may enhance quantitative comparisons between modeling outcomes and experimental data in future work.

4.4.2. Multimodal size distribution of γ′ and concentration

Another interesting feature that sees qualitative agreement between the simulation and the experiment is the multimodal size distribution of γ′. The formation of secondary γ′ particles in the experiment and most E-PBF Ni-based superalloys is suggested to occur at low temperatures, during final cooling to RT [16][73][90]. However, so far, this conclusion has been based on findings from various continuous cooling experiments, as the study of the evolution during AM would require an in-situ approach. Our simulation unambiguously confirms this in an AM context by providing evidence for secondary γ′ precipitation during slow cooling to RT. Additionally, it is possible to speculate that the chemical segregation occurring during solidification, due to the preferential partitioning of certain elements between the solid and liquid phases, can contribute to the multimodal size distribution during deposition [51]. This is because chemical segregation can result in variations in the local composition of superalloys, which subsequently affects the nucleation and growth of γ′. Regions with higher concentrations of alloying elements will encourage the formation of larger γ′ particles, while regions with lower concentrations may favor the nucleation of smaller precipitates. However, it is important to acknowledge that the elevated temperature during the E-PBF process will largely homogenize these compositional differences [103][104].

A good correlation is also shown in the composition of major γ′ forming elements (Al and Ti) in primary and secondary γ′. Both experiment and simulation show an increasing trend for Al content and a decreasing trend for Ti content from primary to secondary γ′. The slight composition differences between primary and secondary γ′ particles are due to the different diffusivity of γ′ stabilizers at different thermal conditions [105][106]. As the formation of multimodal γ′ particles with different sizes occurs over a broad temperature range, the phase chemistry of γ′ will be highly size dependent. The changes in the chemistry of various γ′ (primary, secondary, and tertiary) have received significant attention since they have a direct influence on the performance [68][105][107][108][109]. Chen et al. [108][109], reported a high Al content in the smallest γ′ precipitates compared to the largest, while Ti showed an opposite trend during continuous cooling in a RR1000 Ni-based superalloy. This was attributed to the temperature and cooling rate at which the γ′ precipitates were formed. The smallest precipitates formed last, at the lowest temperature and cooling rate. A comparable observation is evident in the present investigation, where the secondary γ′ forms at a low temperature and cooling rate in comparison to the primary. The temperature dependence of γ′ chemical composition is further evidenced in supplementary Fig. S4, which shows the equilibrium chemical composition of γ′ as a function of temperature.

5. Conclusions

A correlative modelling approach capable of predicting solid-state phase transformations kinetics in metal AM was developed. This approach involves computational simulations with a semi-analytical heat transfer model and the MatCalc thermo-kinetic software. The method was used to predict the phase transformation kinetics and detailed morphology and chemistry of γ′ and MC during E-PBF of IN738 Ni-based superalloy. The main conclusions are:

  • 1.The computational simulations are in qualitative agreement with the experimental observations. This is particularly true for the γ′ size distribution along the build height, the multimodal size distribution of particles, and the phase fraction of MC carbides.
  • 2.The deviations between simulation and experiment in terms of γ′ phase fraction and location in the build are most likely attributed to a higher γ′ solvus temperature during the experiment than in the simulation, which is argued to be related to the absence of Ta in the MatCalc database.
  • 3.The dissolution and precipitation of γ′ occur fast and under non-equilibrium conditions. The level of γ′ dissolution determines the gradient in γ′ size distribution along the build. After thermal cycling, the final cooling to room temperature has further significant impacts on the final γ′ size, morphology, and distribution.
  • 4.A negligible amount of γ′ forms in the first deposited layer before subsequent layer deposition, and a small amount of γ′ may also form in the powder induced by the 1000 °C elevated build temperature before melting.

Our findings confirm the suitability of MatCalc to predict the microstructural evolution at various positions throughout a build in a Ni-based superalloy during E-PBF. It also showcases the suitability of a tool which was originally developed for traditional thermo-mechanical processing of alloys to the new additive manufacturing context. Our simulation capabilities are likely extendable to other alloy systems that undergo solid-state phase transformations implemented in MatCalc (various steels, Ni-based superalloys, and Al-alloys amongst others) as well as other AM processes such as L-DED and L-PBF which have different thermal cycle characteristics. New tools to predict the microstructural evolution and properties during metal AM are important as they provide new insights into the complexities of AM. This will enable control and design of AM microstructures towards advanced materials properties and performances.

CRediT authorship contribution statement

Primig Sophie: Writing – review & editing, Supervision, Resources, Project administration, Funding acquisition, Conceptualization. Adomako Nana Kwabena: Writing – original draft, Writing – review & editing, Visualization, Software, Investigation, Formal analysis, Conceptualization. Haghdadi Nima: Writing – review & editing, Supervision, Project administration, Methodology, Conceptualization. Dingle James F.L.: Methodology, Conceptualization, Software, Writing – review & editing, Visualization. Kozeschnik Ernst: Writing – review & editing, Software, Methodology. Liao Xiaozhou: Writing – review & editing, Project administration, Funding acquisition. Ringer Simon P: Writing – review & editing, Project administration, Funding acquisition.

Declaration of Competing Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Acknowledgements

This research was sponsored by the Department of Industry, Innovation, and Science under the auspices of the AUSMURI program – which is a part of the Commonwealth’s Next Generation Technologies Fund. The authors acknowledge the facilities and the scientific and technical assistance at the Electron Microscope Unit (EMU) within the Mark Wainwright Analytical Centre (MWAC) at UNSW Sydney and Microscopy Australia. Nana Adomako is supported by a UNSW Scientia PhD scholarship. Michael Haines’ (UNSW Sydney) contribution to the revised version of the original manuscript is thankfully acknowledged.

Appendix A. Supplementary material

Download : Download Word document (462KB)

Supplementary material.

Data Availability

Data will be made available on request.

References

Figure 2 Modeling the plant with cylindrical tubes at the bottom of the canal.

Optimized Vegetation Density to Dissipate Energy of Flood Flow in Open Canals

열린 운하에서 홍수 흐름의 에너지를 분산시키기 위해 최적화된 식생 밀도

Mahdi Feizbahr,1Navid Tonekaboni,2Guang-Jun Jiang,3,4and Hong-Xia Chen3,4
Academic Editor: Mohammad Yazdi

Abstract

강을 따라 식생은 조도를 증가시키고 평균 유속을 감소시키며, 유동 에너지를 감소시키고 강 횡단면의 유속 프로파일을 변경합니다. 자연의 많은 운하와 강은 홍수 동안 초목으로 덮여 있습니다. 운하의 조도는 식물의 영향을 많이 받기 때문에 홍수시 유동저항에 큰 영향을 미친다. 식물로 인한 흐름에 대한 거칠기 저항은 흐름 조건과 식물에 따라 달라지므로 모델은 유속, 유속 깊이 및 수로를 따라 식생 유형의 영향을 고려하여 유속을 시뮬레이션해야 합니다. 총 48개의 모델을 시뮬레이션하여 근관의 거칠기 효과를 조사했습니다. 결과는 속도를 높임으로써 베드 속도를 감소시키는 식생의 영향이 무시할만하다는 것을 나타냅니다.

Abstract

Vegetation along the river increases the roughness and reduces the average flow velocity, reduces flow energy, and changes the flow velocity profile in the cross section of the river. Many canals and rivers in nature are covered with vegetation during the floods. Canal’s roughness is strongly affected by plants and therefore it has a great effect on flow resistance during flood. Roughness resistance against the flow due to the plants depends on the flow conditions and plant, so the model should simulate the current velocity by considering the effects of velocity, depth of flow, and type of vegetation along the canal. Total of 48 models have been simulated to investigate the effect of roughness in the canal. The results indicated that, by enhancing the velocity, the effect of vegetation in decreasing the bed velocity is negligible, while when the current has lower speed, the effect of vegetation on decreasing the bed velocity is obviously considerable.

1. Introduction

Considering the impact of each variable is a very popular field within the analytical and statistical methods and intelligent systems [114]. This can help research for better modeling considering the relation of variables or interaction of them toward reaching a better condition for the objective function in control and engineering [1527]. Consequently, it is necessary to study the effects of the passive factors on the active domain [2836]. Because of the effect of vegetation on reducing the discharge capacity of rivers [37], pruning plants was necessary to improve the condition of rivers. One of the important effects of vegetation in river protection is the action of roots, which cause soil consolidation and soil structure improvement and, by enhancing the shear strength of soil, increase the resistance of canal walls against the erosive force of water. The outer limbs of the plant increase the roughness of the canal walls and reduce the flow velocity and deplete the flow energy in vicinity of the walls. Vegetation by reducing the shear stress of the canal bed reduces flood discharge and sedimentation in the intervals between vegetation and increases the stability of the walls [3841].

One of the main factors influencing the speed, depth, and extent of flood in this method is Manning’s roughness coefficient. On the other hand, soil cover [42], especially vegetation, is one of the most determining factors in Manning’s roughness coefficient. Therefore, it is expected that those seasonal changes in the vegetation of the region will play an important role in the calculated value of Manning’s roughness coefficient and ultimately in predicting the flood wave behavior [4345]. The roughness caused by plants’ resistance to flood current depends on the flow and plant conditions. Flow conditions include depth and velocity of the plant, and plant conditions include plant type, hardness or flexibility, dimensions, density, and shape of the plant [46]. In general, the issue discussed in this research is the optimization of flood-induced flow in canals by considering the effect of vegetation-induced roughness. Therefore, the effect of plants on the roughness coefficient and canal transmission coefficient and in consequence the flow depth should be evaluated [4748].

Current resistance is generally known by its roughness coefficient. The equation that is mainly used in this field is Manning equation. The ratio of shear velocity to average current velocity  is another form of current resistance. The reason for using the  ratio is that it is dimensionless and has a strong theoretical basis. The reason for using Manning roughness coefficient is its pervasiveness. According to Freeman et al. [49], the Manning roughness coefficient for plants was calculated according to the Kouwen and Unny [50] method for incremental resistance. This method involves increasing the roughness for various surface and plant irregularities. Manning’s roughness coefficient has all the factors affecting the resistance of the canal. Therefore, the appropriate way to more accurately estimate this coefficient is to know the factors affecting this coefficient [51].

To calculate the flow rate, velocity, and depth of flow in canals as well as flood and sediment estimation, it is important to evaluate the flow resistance. To determine the flow resistance in open ducts, Manning, Chézy, and Darcy–Weisbach relations are used [52]. In these relations, there are parameters such as Manning’s roughness coefficient (n), Chézy roughness coefficient (C), and Darcy–Weisbach coefficient (f). All three of these coefficients are a kind of flow resistance coefficient that is widely used in the equations governing flow in rivers [53].

The three relations that express the relationship between the average flow velocity (V) and the resistance and geometric and hydraulic coefficients of the canal are as follows:where nf, and c are Manning, Darcy–Weisbach, and Chézy coefficients, respectively. V = average flow velocity, R = hydraulic radius, Sf = slope of energy line, which in uniform flow is equal to the slope of the canal bed,  = gravitational acceleration, and Kn is a coefficient whose value is equal to 1 in the SI system and 1.486 in the English system. The coefficients of resistance in equations (1) to (3) are related as follows:

Based on the boundary layer theory, the flow resistance for rough substrates is determined from the following general relation:where f = Darcy–Weisbach coefficient of friction, y = flow depth, Ks = bed roughness size, and A = constant coefficient.

On the other hand, the relationship between the Darcy–Weisbach coefficient of friction and the shear velocity of the flow is as follows:

By using equation (6), equation (5) is converted as follows:

Investigation on the effect of vegetation arrangement on shear velocity of flow in laboratory conditions showed that, with increasing the shear Reynolds number (), the numerical value of the  ratio also increases; in other words the amount of roughness coefficient increases with a slight difference in the cases without vegetation, checkered arrangement, and cross arrangement, respectively [54].

Roughness in river vegetation is simulated in mathematical models with a variable floor slope flume by different densities and discharges. The vegetation considered submerged in the bed of the flume. Results showed that, with increasing vegetation density, canal roughness and flow shear speed increase and with increasing flow rate and depth, Manning’s roughness coefficient decreases. Factors affecting the roughness caused by vegetation include the effect of plant density and arrangement on flow resistance, the effect of flow velocity on flow resistance, and the effect of depth [4555].

One of the works that has been done on the effect of vegetation on the roughness coefficient is Darby [56] study, which investigates a flood wave model that considers all the effects of vegetation on the roughness coefficient. There are currently two methods for estimating vegetation roughness. One method is to add the thrust force effect to Manning’s equation [475758] and the other method is to increase the canal bed roughness (Manning-Strickler coefficient) [455961]. These two methods provide acceptable results in models designed to simulate floodplain flow. Wang et al. [62] simulate the floodplain with submerged vegetation using these two methods and to increase the accuracy of the results, they suggested using the effective height of the plant under running water instead of using the actual height of the plant. Freeman et al. [49] provided equations for determining the coefficient of vegetation roughness under different conditions. Lee et al. [63] proposed a method for calculating the Manning coefficient using the flow velocity ratio at different depths. Much research has been done on the Manning roughness coefficient in rivers, and researchers [496366] sought to obtain a specific number for n to use in river engineering. However, since the depth and geometric conditions of rivers are completely variable in different places, the values of Manning roughness coefficient have changed subsequently, and it has not been possible to choose a fixed number. In river engineering software, the Manning roughness coefficient is determined only for specific and constant conditions or normal flow. Lee et al. [63] stated that seasonal conditions, density, and type of vegetation should also be considered. Hydraulic roughness and Manning roughness coefficient n of the plant were obtained by estimating the total Manning roughness coefficient from the matching of the measured water surface curve and water surface height. The following equation is used for the flow surface curve:where  is the depth of water change, S0 is the slope of the canal floor, Sf is the slope of the energy line, and Fr is the Froude number which is obtained from the following equation:where D is the characteristic length of the canal. Flood flow velocity is one of the important parameters of flood waves, which is very important in calculating the water level profile and energy consumption. In the cases where there are many limitations for researchers due to the wide range of experimental dimensions and the variety of design parameters, the use of numerical methods that are able to estimate the rest of the unknown results with acceptable accuracy is economically justified.

FLOW-3D software uses Finite Difference Method (FDM) for numerical solution of two-dimensional and three-dimensional flow. This software is dedicated to computational fluid dynamics (CFD) and is provided by Flow Science [67]. The flow is divided into networks with tubular cells. For each cell there are values of dependent variables and all variables are calculated in the center of the cell, except for the velocity, which is calculated at the center of the cell. In this software, two numerical techniques have been used for geometric simulation, FAVOR™ (Fractional-Area-Volume-Obstacle-Representation) and the VOF (Volume-of-Fluid) method. The equations used at this model for this research include the principle of mass survival and the magnitude of motion as follows. The fluid motion equations in three dimensions, including the Navier–Stokes equations with some additional terms, are as follows:where  are mass accelerations in the directions xyz and  are viscosity accelerations in the directions xyz and are obtained from the following equations:

Shear stresses  in equation (11) are obtained from the following equations:

The standard model is used for high Reynolds currents, but in this model, RNG theory allows the analytical differential formula to be used for the effective viscosity that occurs at low Reynolds numbers. Therefore, the RNG model can be used for low and high Reynolds currents.

Weather changes are high and this affects many factors continuously. The presence of vegetation in any area reduces the velocity of surface flows and prevents soil erosion, so vegetation will have a significant impact on reducing destructive floods. One of the methods of erosion protection in floodplain watersheds is the use of biological methods. The presence of vegetation in watersheds reduces the flow rate during floods and prevents soil erosion. The external organs of plants increase the roughness and decrease the velocity of water flow and thus reduce its shear stress energy. One of the important factors with which the hydraulic resistance of plants is expressed is the roughness coefficient. Measuring the roughness coefficient of plants and investigating their effect on reducing velocity and shear stress of flow is of special importance.

Roughness coefficients in canals are affected by two main factors, namely, flow conditions and vegetation characteristics [68]. So far, much research has been done on the effect of the roughness factor created by vegetation, but the issue of plant density has received less attention. For this purpose, this study was conducted to investigate the effect of vegetation density on flow velocity changes.

In a study conducted using a software model on three density modes in the submerged state effect on flow velocity changes in 48 different modes was investigated (Table 1).

Table 1 

The studied models.

The number of cells used in this simulation is equal to 1955888 cells. The boundary conditions were introduced to the model as a constant speed and depth (Figure 1). At the output boundary, due to the presence of supercritical current, no parameter for the current is considered. Absolute roughness for floors and walls was introduced to the model (Figure 1). In this case, the flow was assumed to be nonviscous and air entry into the flow was not considered. After  seconds, this model reached a convergence accuracy of .

Figure 1 

The simulated model and its boundary conditions.

Due to the fact that it is not possible to model the vegetation in FLOW-3D software, in this research, the vegetation of small soft plants was studied so that Manning’s coefficients can be entered into the canal bed in the form of roughness coefficients obtained from the studies of Chow [69] in similar conditions. In practice, in such modeling, the effect of plant height is eliminated due to the small height of herbaceous plants, and modeling can provide relatively acceptable results in these conditions.

48 models with input velocities proportional to the height of the regular semihexagonal canal were considered to create supercritical conditions. Manning coefficients were applied based on Chow [69] studies in order to control the canal bed. Speed profiles were drawn and discussed.

Any control and simulation system has some inputs that we should determine to test any technology [7077]. Determination and true implementation of such parameters is one of the key steps of any simulation [237881] and computing procedure [8286]. The input current is created by applying the flow rate through the VFR (Volume Flow Rate) option and the output flow is considered Output and for other borders the Symmetry option is considered.

Simulation of the models and checking their action and responses and observing how a process behaves is one of the accepted methods in engineering and science [8788]. For verification of FLOW-3D software, the results of computer simulations are compared with laboratory measurements and according to the values of computational error, convergence error, and the time required for convergence, the most appropriate option for real-time simulation is selected (Figures 2 and 3 ).

Figure 2 

Modeling the plant with cylindrical tubes at the bottom of the canal.

Figure 3 

Velocity profiles in positions 2 and 5.

The canal is 7 meters long, 0.5 meters wide, and 0.8 meters deep. This test was used to validate the application of the software to predict the flow rate parameters. In this experiment, instead of using the plant, cylindrical pipes were used in the bottom of the canal.

The conditions of this modeling are similar to the laboratory conditions and the boundary conditions used in the laboratory were used for numerical modeling. The critical flow enters the simulation model from the upstream boundary, so in the upstream boundary conditions, critical velocity and depth are considered. The flow at the downstream boundary is supercritical, so no parameters are applied to the downstream boundary.

The software well predicts the process of changing the speed profile in the open canal along with the considered obstacles. The error in the calculated speed values can be due to the complexity of the flow and the interaction of the turbulence caused by the roughness of the floor with the turbulence caused by the three-dimensional cycles in the hydraulic jump. As a result, the software is able to predict the speed distribution in open canals.

2. Modeling Results

After analyzing the models, the results were shown in graphs (Figures 414 ). The total number of experiments in this study was 48 due to the limitations of modeling.


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Figure 4 

Flow velocity profiles for canals with a depth of 1 m and flow velocities of 3–3.3 m/s. Canal with a depth of 1 meter and a flow velocity of (a) 3 meters per second, (b) 3.1 meters per second, (c) 3.2 meters per second, and (d) 3.3 meters per second.

Figure 5 

Canal diagram with a depth of 1 meter and a flow rate of 3 meters per second.

Figure 6 

Canal diagram with a depth of 1 meter and a flow rate of 3.1 meters per second.

Figure 7 

Canal diagram with a depth of 1 meter and a flow rate of 3.2 meters per second.

Figure 8 

Canal diagram with a depth of 1 meter and a flow rate of 3.3 meters per second.


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Figure 9 

Flow velocity profiles for canals with a depth of 2 m and flow velocities of 4–4.3 m/s. Canal with a depth of 2 meters and a flow rate of (a) 4 meters per second, (b) 4.1 meters per second, (c) 4.2 meters per second, and (d) 4.3 meters per second.

Figure 10 

Canal diagram with a depth of 2 meters and a flow rate of 4 meters per second.

Figure 11 

Canal diagram with a depth of 2 meters and a flow rate of 4.1 meters per second.

Figure 12 

Canal diagram with a depth of 2 meters and a flow rate of 4.2 meters per second.

Figure 13 

Canal diagram with a depth of 2 meters and a flow rate of 4.3 meters per second.


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Figure 14 

Flow velocity profiles for canals with a depth of 3 m and flow velocities of 5–5.3 m/s. Canal with a depth of 2 meters and a flow rate of (a) 4 meters per second, (b) 4.1 meters per second, (c) 4.2 meters per second, and (d) 4.3 meters per second.

To investigate the effects of roughness with flow velocity, the trend of flow velocity changes at different depths and with supercritical flow to a Froude number proportional to the depth of the section has been obtained.

According to the velocity profiles of Figure 5, it can be seen that, with the increasing of Manning’s coefficient, the canal bed speed decreases.

According to Figures 5 to 8, it can be found that, with increasing the Manning’s coefficient, the canal bed speed decreases. But this deceleration is more noticeable than the deceleration of the models 1 to 12, which can be justified by increasing the speed and of course increasing the Froude number.

According to Figure 10, we see that, with increasing Manning’s coefficient, the canal bed speed decreases.

According to Figure 11, we see that, with increasing Manning’s coefficient, the canal bed speed decreases. But this deceleration is more noticeable than the deceleration of Figures 510, which can be justified by increasing the speed and, of course, increasing the Froude number.

With increasing Manning’s coefficient, the canal bed speed decreases (Figure 12). But this deceleration is more noticeable than the deceleration of the higher models (Figures 58 and 1011), which can be justified by increasing the speed and, of course, increasing the Froude number.

According to Figure 13, with increasing Manning’s coefficient, the canal bed speed decreases. But this deceleration is more noticeable than the deceleration of Figures 5 to 12, which can be justified by increasing the speed and, of course, increasing the Froude number.

According to Figure 15, with increasing Manning’s coefficient, the canal bed speed decreases.

Figure 15 

Canal diagram with a depth of 3 meters and a flow rate of 5 meters per second.

According to Figure 16, with increasing Manning’s coefficient, the canal bed speed decreases. But this deceleration is more noticeable than the deceleration of the higher model, which can be justified by increasing the speed and, of course, increasing the Froude number.

Figure 16 

Canal diagram with a depth of 3 meters and a flow rate of 5.1 meters per second.

According to Figure 17, it is clear that, with increasing Manning’s coefficient, the canal bed speed decreases. But this deceleration is more noticeable than the deceleration of the higher models, which can be justified by increasing the speed and, of course, increasing the Froude number.

Figure 17 

Canal diagram with a depth of 3 meters and a flow rate of 5.2 meters per second.

According to Figure 18, with increasing Manning’s coefficient, the canal bed speed decreases. But this deceleration is more noticeable than the deceleration of the higher models, which can be justified by increasing the speed and, of course, increasing the Froude number.

Figure 18 

Canal diagram with a depth of 3 meters and a flow rate of 5.3 meters per second.

According to Figure 19, it can be seen that the vegetation placed in front of the flow input velocity has negligible effect on the reduction of velocity, which of course can be justified due to the flexibility of the vegetation. The only unusual thing is the unexpected decrease in floor speed of 3 m/s compared to higher speeds.


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Figure 19 

Comparison of velocity profiles with the same plant densities (depth 1 m). Comparison of velocity profiles with (a) plant densities of 25%, depth 1 m; (b) plant densities of 50%, depth 1 m; and (c) plant densities of 75%, depth 1 m.

According to Figure 20, by increasing the speed of vegetation, the effect of vegetation on reducing the flow rate becomes more noticeable. And the role of input current does not have much effect in reducing speed.


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Figure 20 

Comparison of velocity profiles with the same plant densities (depth 2 m). Comparison of velocity profiles with (a) plant densities of 25%, depth 2 m; (b) plant densities of 50%, depth 2 m; and (c) plant densities of 75%, depth 2 m.

According to Figure 21, it can be seen that, with increasing speed, the effect of vegetation on reducing the bed flow rate becomes more noticeable and the role of the input current does not have much effect. In general, it can be seen that, by increasing the speed of the input current, the slope of the profiles increases from the bed to the water surface and due to the fact that, in software, the roughness coefficient applies to the channel floor only in the boundary conditions, this can be perfectly justified. Of course, it can be noted that, due to the flexible conditions of the vegetation of the bed, this modeling can show acceptable results for such grasses in the canal floor. In the next directions, we may try application of swarm-based optimization methods for modeling and finding the most effective factors in this research [27815188994]. In future, we can also apply the simulation logic and software of this research for other domains such as power engineering [9599].


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Figure 21 

Comparison of velocity profiles with the same plant densities (depth 3 m). Comparison of velocity profiles with (a) plant densities of 25%, depth 3 m; (b) plant densities of 50%, depth 3 m; and (c) plant densities of 75%, depth 3 m.

3. Conclusion

The effects of vegetation on the flood canal were investigated by numerical modeling with FLOW-3D software. After analyzing the results, the following conclusions were reached:(i)Increasing the density of vegetation reduces the velocity of the canal floor but has no effect on the velocity of the canal surface.(ii)Increasing the Froude number is directly related to increasing the speed of the canal floor.(iii)In the canal with a depth of one meter, a sudden increase in speed can be observed from the lowest speed and higher speed, which is justified by the sudden increase in Froude number.(iv)As the inlet flow rate increases, the slope of the profiles from the bed to the water surface increases.(v)By reducing the Froude number, the effect of vegetation on reducing the flow bed rate becomes more noticeable. And the input velocity in reducing the velocity of the canal floor does not have much effect.(vi)At a flow rate between 3 and 3.3 meters per second due to the shallow depth of the canal and the higher landing number a more critical area is observed in which the flow bed velocity in this area is between 2.86 and 3.1 m/s.(vii)Due to the critical flow velocity and the slight effect of the roughness of the horseshoe vortex floor, it is not visible and is only partially observed in models 1-2-3 and 21.(viii)As the flow rate increases, the effect of vegetation on the rate of bed reduction decreases.(ix)In conditions where less current intensity is passing, vegetation has a greater effect on reducing current intensity and energy consumption increases.(x)In the case of using the flow rate of 0.8 cubic meters per second, the velocity distribution and flow regime show about 20% more energy consumption than in the case of using the flow rate of 1.3 cubic meters per second.

Nomenclature

n:Manning’s roughness coefficient
C:Chézy roughness coefficient
f:Darcy–Weisbach coefficient
V:Flow velocity
R:Hydraulic radius
g:Gravitational acceleration
y:Flow depth
Ks:Bed roughness
A:Constant coefficient
:Reynolds number
y/∂x:Depth of water change
S0:Slope of the canal floor
Sf:Slope of energy line
Fr:Froude number
D:Characteristic length of the canal
G:Mass acceleration
:Shear stresses.

Data Availability

All data are included within the paper.

Conflicts of Interest

The authors declare that they have no conflicts of interest.

Acknowledgments

This work was partially supported by the National Natural Science Foundation of China under Contract no. 71761030 and Natural Science Foundation of Inner Mongolia under Contract no. 2019LH07003.

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Development of macro-defect-free PBF-EB-processed Ti–6Al–4V alloys with superior plasticity using PREP-synthesized powder and machine learning-assisted process optimization

Development of macro-defect-free PBF-EB-processed Ti–6Al–4V alloys with superior plasticity using PREP-synthesized powder and machine learning-assisted process optimization

Yunwei GuiabKenta Aoyagib Akihiko Chibab
aDepartment of Materials Processing, Graduate School of Engineering, Tohoku University, 6-6 Aramaki Aza Aoba, Aoba-ku, Sendai, 980-8579, Japan
bInstitute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan

Received 14 October 2022, Revised 23 December 2022, Accepted 3 January 2023, Available online 5 January 2023.Show lessAdd to MendeleyShareCite

https://doi.org/10.1016/j.msea.2023.144595Get rights and content

Abstract

The elimination of internal macro-defects is a key issue in Ti–6Al–4V alloys fabricated via powder bed fusion using electron beams (PBF-EB), wherein internal macro-defects mainly originate from the virgin powder and inappropriate printing parameters. This study compares different types powders by combining support vector machine techniques to determine the most suitable powder for PBF-EB and to predict the processing window for the printing parameters without internal macro-defects. The results show that powders fabricated via plasma rotating electrode process have the best sphericity, flowability, and minimal porosity and are most suitable for printing. Surface roughness criterion was also applied to determine the quality of the even surfaces, and support vector machine was used to construct processing maps capable of predicting a wide range of four-dimensional printing parameters to obtain macro-defect-free samples, offering the possibility of subsequent development of Ti–6Al–4V alloys with excellent properties. The macro-defect-free samples exhibited good elongation, with the best overall mechanical properties being the ultimate tensile strength and elongation of 934.7 MPa and 24.3%, respectively. The elongation of the three macro-defect-free samples was much higher than that previously reported for additively manufactured Ti–6Al–4V alloys. The high elongation of the samples in this work is mainly attributed to the elimination of internal macro-defects.

Introduction

Additive manufacturing (AM) technologies can rapidly manufacture complex or custom parts, reducing process steps and saving manufacturing time [[1], [2], [3], [4]], and are widely used in the aerospace, automotive, and other precision industries [5,6]. Powder bed fusion using an electron beam (PBF-EB) is an additive manufacturing method that uses a high-energy electron beam to melt metal powders layer by layer to produce parts. In contrast to selective laser melting, PBF-EB involves the preparation of samples in a high vacuum environment, which effectively prevents the introduction of impurities such as O and N. It also involves a preheating process for the print substrate and powder, which reduces residual thermal stress on the sample and subsequent heat treatment processes [[2], [3], [4],7]. Due to these features and advantages, PBF-EB technology is a very important AM technology with great potential in metallic materials. Moreover, PBF-EB is the ideal AM technology for the manufacture of complex components made of many alloys, such as titanium alloys, nickel-based superalloys, aluminum alloys and stainless steels [[2], [3], [4],8].

Ti–6Al–4V alloy is one of the prevalent commercial titanium alloys possessing high specific strength, excellent mechanical properties, excellent corrosion resistance, and good biocompatibility [9,10]. It is widely used in applications requiring low density and excellent corrosion resistance, such as the aerospace industry and biomechanical applications [11,12]. The mechanical properties of PBF-EB-processed Ti–6Al–4V alloys are superior to those fabricated by casting or forging, because the rapid cooling rate in PBF-EB results in finer grains [[12], [13], [14], [15], [16], [17], [18]]. However, the PBF-EB-fabricated parts often include internal macro-defects, which compromises their mechanical properties [[19], [20], [21], [22]]. This study focused on the elimination of macro-defects, such as porosity, lack of fusion, incomplete penetration and unmelted powders, which distinguishes them from micro-defects such as vacancies, dislocations, grain boundaries and secondary phases, etc. Large-sized fusion defects cause a severe reduction in mechanical strength. Smaller defects, such as pores and cracks, lead to the initiation of fatigue cracking and rapidly accelerate the cracking process [23]. The issue of internal macro-defects must be addressed to expand the application of the PBF-EB technology. The main studies for controlling internal macro-defects are online monitoring of defects, remelting and hot isostatic pressing (HIP). The literatures [24,25] report the use of infrared imaging or other imaging techniques to identify defects, but the monitoring of smaller sized defects is still not adequate. And in some cases remelting does not reduce the internal macro-defects of the part, but instead causes coarsening of the macrostructure and volatilization of some metal elements [23]. The HIP treatment does not completely eliminate the internal macro-defects, the original defect location may still act as a point of origin of the crack, and the subsequent treatment will consume more time and economic costs [23]. Therefore, optimizing suitable printing parameters to avoid internal macro-defects in printed parts at source is of great industrial value and research significance, and is an urgent issue in PBF-EB related technology.

There are two causes of internal macro-defects in the AM process: gas pores trapped in the virgin powder and the inappropriate printing parameters [7,23]. Gui et al. [26] classify internal macro-defects during PBF-EB process according to their shape, such as spherical defects, elongated shape defects, flat shape defects and other irregular shape defects. Of these, spherical defects mainly originate from raw material powders. Other shape defects mainly originate from lack of fusion or unmelted powders caused by unsuitable printing parameters, etc. The PBF-EB process requires powders with good flowability, and spherical powders are typically chosen as raw materials. The prevalent techniques for the fabrication of pre-alloyed powders are gas atomization (GA), plasma atomization (PA), and the plasma rotating electrode process (PREP) [27,28]. These methods yield powders with different characteristics that affect the subsequent fabrication. The selection of a suitable powder for PBF-EB is particularly important to produce Ti–6Al–4V alloys without internal macro-defects. The need to optimize several printing parameters such as beam current, scan speed, line offset, and focus offset make it difficult to eliminate internal macro-defects that occur during printing [23]. Most of the studies [11,12,22,[29], [30], [31], [32], [33]] on the optimization of AM processes for Ti–6Al–4V alloys have focused on samples with a limited set of parameters (e.g., power–scan speed) and do not allow for the guidance and development of unknown process windows for macro-defect-free samples. In addition, process optimization remains a time-consuming problem, with the traditional ‘trial and error’ method demanding considerable time and economic costs. The development of a simple and efficient method to predict the processing window for alloys without internal macro-defects is a key issue. In recent years, machine learning techniques have increasingly been used in the field of additive manufacturing and materials development [[34], [35], [36], [37]]. Aoyagi et al. [38] recently proposed a novel and efficient method based on a support vector machine (SVM) to optimize the two-dimensional process parameters (current and scan speed) and obtain PBF-EB-processed CoCr alloys without internal macro-defects. The method is one of the potential approaches toward effective optimization of more than two process parameters and makes it possible for the machine learning techniques to accelerate the development of alloys without internal macro-defects.

Herein, we focus on the elimination of internal macro-defects, such as pores, lack of fusion, etc., caused by raw powders and printing parameters. The Ti–6Al–4V powders produced by three different methods were compared, and the powder with the best sphericity, flowability, and minimal porosity was selected as the feedstock for subsequent printing. The relationship between the surface roughness and internal macro-defects in the Ti–6Al–4V components was also investigated. The combination of SVM and surface roughness indices (Sdr) predicted a wider four-dimensional processing window for obtaining Ti–6Al–4V alloys without internal macro-defects. Finally, we investigated the tensile properties of Ti–6Al–4V alloys at room temperature with different printing parameters, as well as the corresponding microstructures and fracture types.

Section snippets

Starting materials

Three types of Ti–6Al–4V alloy powders, produced by GA, PA, and PREP, were compared. The particle size distribution of the powders was determined using a laser particle size analyzer (LS230, Beckman Coulter, USA), and the flowability was measured using a Hall flowmeter (JIS-Z2502, Tsutsui Scientific Instruments Co., Ltd., Japan), according to the ASTM B213 standard. The powder morphology and internal macro-defects were determined using scanning electron microscopy (SEM, JEOL JCM-6000) and X-ray 

Comparison of the characteristics of GA, PA, and PREP Ti–6Al–4V powders

The particle size distributions (PSDs) and flowability of the three types of Ti–6Al–4V alloy powders produced by GA, PA, and PREP are shown in Fig. 2. Although the average particle sizes are similar (89.4 μm for GA, 82.5 μm for PA, and 86.1μm for PREP), the particle size range is different for the three types of powder (6.2–174.8 μm for GA, 27.3–139.2 μm for PA, and 39.4–133.9 μm for PREP). The flowability of the GA, PA, and PREP powders was 30.25 ± 0.98, 26.54 ± 0.37, and 25.03 ± 0.22 (s/50

Conclusions

The characteristics of the three types of Ti–6Al–4V alloy powders produced via GA, PA, and PREP were compared. The PREP powder with the best sphericity, flowability, and low porosity was found to be the most favorable powder for subsequent printing of Ti–6Al–4V alloys without internal macro-defects. The quantitative criterion of Sdr <0.015 for even surfaces was also found to be applicable to Ti–6Al–4V alloys. The process maps of Ti–6Al–4V alloys include two regions, high beam current/scan speed 

Uncited references

[55]; [56]; [57]; [58]; [59]; [60]; [61]; [62]; [63]; [64]; [65].

CRediT authorship contribution statement

Yunwei Gui: Writing – original draft, Visualization, Validation, Investigation. Kenta Aoyagi: Writing – review & editing, Supervision, Resources, Methodology, Funding acquisition, Conceptualization. Akihiko Chiba: Supervision, Funding acquisition.

Declaration of competing interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Acknowledgments

This study was based on the results obtained from project JPNP19007, commissioned by the New Energy and Industrial Technology Development Organization (NEDO). This work was also supported by JSPS KAKENHI (Proposal No. 21K03801) and the Inter-University Cooperative Research Program (Proposal nos. 18G0418, 19G0411, and 20G0418) of the Cooperative Research and Development Center for Advanced Materials, Institute for Materials Research, Tohoku University. It was also supported by the Council for

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Figure 4. Field gate discharge experiment.

FLOW-3D Model Development for the Analysis of the Flow Characteristics of Downstream Hydraulic Structures

하류 유압 구조물의 유동 특성 분석을 위한 FLOW-3D 모델 개발

Beom-Jin Kim 1, Jae-Hong Hwang 2 and Byunghyun Kim 3,*
1 Advanced Structures and Seismic Safety Research Division, Korea Atomic Energy Research Institute,
Daejeon 34057, Korea
2 Korea Water Resources Corporation (K-Water), Daejeon 34350, Korea
3 Department of Civil Engineering, Kyungpook National University, Daegu 41566, Korea

  • Correspondence: bhkimc@knu.ac.kr; Tel.: +82-53-950-7819

Abstract

Hydraulic structures installed in rivers inevitably create a water level difference between upstream and downstream regions. The potential energy due to this difference in water level is converted into kinetic energy, causing high-velocity flow and hydraulic jumps in the river. As a result, problems such as scouring and sloping downstream may occur around the hydraulic structures. In this study, a FLOW-3D model was constructed to perform a numerical analysis of the ChangnyeongHaman weir in the Republic of Korea. The constructed model was verified based on surface velocity measurements from a field gate operation experiment. In the simulation results, the flow discharge differed from the measured value by 9–15 m3/s, from which the accuracy was evaluated to be 82–87%. The flow velocity was evaluated with an accuracy of 92% from a difference of 0.01 to 0.16 m/s. Following this verification, a flow analysis of the hydraulic structures was performed according to boundary conditions and operation conditions for numerous scenarios. Since 2018, the ChangnyeongHaman weir gate has been fully opened due to the implementation of Korea’s eco-environmental policy; therefore, in this study, the actual gate operation history data prior to 2018 was applied and evaluated. The evaluation conditions were a 50% open gate condition and the flow discharge of two cases with a large difference in water level. As a result of the analysis, the actual operating conditions showed that the velocity and the Froude number were lower than the optimal conditions, confirming that the selected design was appropriate. It was also found that in the bed protection section, the average flow velocity was high when the water level difference was large, whereas the bottom velocity was high when the gate opening was large. Ultimately, through the reviewed status survey data in this study, the downstream flow characteristics of hydraulic structures along with adequacy verification techniques, optimal design techniques such as procedures for design, and important considerations were derived. Based on the current results, the constructed FLOW-3D-based model can be applied to creating or updating flow analysis guidelines for future repair and reinforcement measures as well as hydraulic structure design.

하천에 설치되는 수력구조물은 필연적으로 상류와 하류의 수위차를 발생시킨다. 이러한 수위차로 인한 위치에너지는 운동에너지로 변환되어 하천의 고속유동과 수압점프를 일으킨다. 그 결과 수력구조물 주변에서 하류의 세굴, 경사 등의 문제가 발생할 수 있다.

본 연구에서는 대한민국 창녕함안보의 수치해석을 위해 FLOW-3D 모델을 구축하였다. 구축된 모델은 현장 게이트 작동 실험에서 표면 속도 측정을 기반으로 검증되었습니다.

시뮬레이션 결과에서 유량은 측정값과 9~15 m3/s 차이가 나고 정확도는 82~87%로 평가되었다. 유속은 0.01~0.16m/s의 차이에서 92%의 정확도로 평가되었습니다.

검증 후 다양한 시나리오에 대한 경계조건 및 운전조건에 따른 수리구조물의 유동해석을 수행하였다. 2018년부터 창녕함안보 문은 한국의 친환경 정책 시행으로 전면 개방되었습니다.

따라서 본 연구에서는 2018년 이전의 실제 게이트 운영 이력 데이터를 적용하여 평가하였다. 평가조건은 50% open gate 조건과 수위차가 큰 2가지 경우의 유수방류로 하였다. 해석 결과 실제 운전조건은 속도와 Froude수가 최적조건보다 낮아 선정된 설계가 적합함을 확인하였다.

또한 베드보호구간에서는 수위차가 크면 평균유속이 높고, 수문개구가 크면 저저유속이 높은 것으로 나타났다. 최종적으로 본 연구에서 검토한 실태조사 자료를 통해 적정성 검증기법과 함께 수력구조물의 하류 유동특성, 설계절차 등 최적 설계기법 및 중요 고려사항을 도출하였다.

현재의 결과를 바탕으로 구축된 FLOW-3D 기반 모델은 수력구조 설계뿐만 아니라 향후 보수 및 보강 조치를 위한 유동해석 가이드라인 생성 또는 업데이트에 적용할 수 있습니다.

Figure 1. Effect of downstream riverbed erosion according to the type of weir foundation.
Figure 1. Effect of downstream riverbed erosion according to the type of weir foundation.
Figure 2. Changnyeong-Haman weir depth survey results (June 2015)
Figure 2. Changnyeong-Haman weir depth survey results (June 2015)
Figure 4. Field gate discharge experiment.
Figure 4. Field gate discharge experiment.
Figure 16. Analysis results for Case 7 and Case 8
Figure 16. Analysis results for Case 7 and Case 8

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Numerical analysis of energy dissipator options using computational fluid dynamics modeling — a case study of Mirani Dam

전산 유체 역학 모델링을 사용한 에너지 소산자 옵션의 수치적 해석 — Mirani 댐의 사례 연구

Arabian Journal of Geosciences volume 15, Article number: 1614 (2022) Cite this article

Abstract

이 연구에서 FLOW 3D 전산 유체 역학(CFD) 소프트웨어를 사용하여 파키스탄 Mirani 댐 방수로에 대한 에너지 소산 옵션으로 미국 매립지(USBR) 유형 II 및 USBR 유형 III 유역의 성능을 추정했습니다. 3D Reynolds 평균 Navier-Stokes 방정식이 해결되었으며, 여기에는 여수로 위의 자유 표면 흐름을 캡처하기 위해 공기 유입, 밀도 평가 및 드리프트-플럭스에 대한 하위 그리드 모델이 포함되었습니다. 본 연구에서는 5가지 모델을 고려하였다. 첫 번째 모델에는 길이가 39.5m인 USBR 유형 II 정수기가 있습니다. 두 번째 모델에는 길이가 44.2m인 USBR 유형 II 정수기가 있습니다. 3번째와 4 번째모델에는 길이가 각각 48.8m인 USBR 유형 II 정수조와 39.5m의 USBR 유형 III 정수조가 있습니다. 다섯 번째 모델은 네 번째 모델과 동일하지만 마찰 및 슈트 블록 높이가 0.3m 증가했습니다. 최상의 FLOW 3D 모델 조건을 설정하기 위해 메쉬 민감도 분석을 수행했으며 메쉬 크기 0.9m에서 최소 오차를 산출했습니다. 세 가지 경계 조건 세트가 테스트되었으며 최소 오류를 제공하는 세트가 사용되었습니다. 수치적 검증은 USBR 유형 II( L = 48.8m), USBR 유형 III( L = 35.5m) 및 USBR 유형 III 의 물리적 모델 에너지 소산을 0.3m 블록 단위로 비교하여 수행되었습니다( L= 35.5m). 통계 분석 결과 평균 오차는 2.5%, RMSE(제곱 평균 제곱근 오차) 지수는 3% 미만이었습니다. 수리학적 및 경제성 분석을 바탕으로 4 번째 모델이 최적화된 에너지 소산기로 밝혀졌습니다. 흡수된 에너지 백분율 측면에서 물리적 모델과 수치적 모델 간의 최대 차이는 5% 미만인 것으로 나타났습니다.

In this study, the FLOW 3D computational fluid dynamics (CFD) software was used to estimate the performance of the United States Bureau of Reclamation (USBR) type II and USBR type III stilling basins as energy dissipation options for the Mirani Dam spillway, Pakistan. The 3D Reynolds-averaged Navier–Stokes equations were solved, which included sub-grid models for air entrainment, density evaluation, and drift–flux, to capture free-surface flow over the spillway. Five models were considered in this research. The first model has a USBR type II stilling basin with a length of 39.5 m. The second model has a USBR type II stilling basin with a length of 44.2 m. The 3rd and 4th models have a USBR type II stilling basin with a length of 48.8 m and a 39.5 m USBR type III stilling basin, respectively. The fifth model is identical to the fourth, but the friction and chute block heights have been increased by 0.3 m. To set up the best FLOW 3D model conditions, mesh sensitivity analysis was performed, which yielded a minimum error at a mesh size of 0.9 m. Three sets of boundary conditions were tested and the set that gave the minimum error was employed. Numerical validation was done by comparing the physical model energy dissipation of USBR type II (L = 48.8 m), USBR type III (L =35.5 m), and USBR type III with 0.3-m increments in blocks (L = 35.5 m). The statistical analysis gave an average error of 2.5% and a RMSE (root mean square error) index of less than 3%. Based on hydraulics and economic analysis, the 4th model was found to be an optimized energy dissipator. The maximum difference between the physical and numerical models in terms of percentage energy absorbed was found to be less than 5%.

Keywords

  • Numerical modeling
  • Spillway
  • Hydraulic jump
  • Energy dissipation
  • FLOW 3D

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Nanoparticle-enabled increase of energy efficiency during laser metal additive manufacturing

레이저 금속 적층 제조 중 나노 입자로 에너지 효율 증가

Minglei Quo bQilin Guo a bLuis IzetEscano a bAli Nabaa a bKamel Fezzaa cLianyi Chen a b

레이저 금속 적층 제조(AM) 공정의 낮은 에너지 효율은 대규모 산업 생산에서 잠재적인 지속 가능성 문제입니다. 레이저 용융을 위한 에너지 효율의 명시적 조사는 용융 금속의 불투명한 특성으로 인해 매우 어려운 용융 풀 치수 및 증기 내림의 직접적인 특성화를 요구합니다. 

여기에서 우리는 현장 고속 고에너지 x-선 이미징에 의해 Al6061의 레이저 분말 베드 융합(LPBF) 동안 증기 강하 및 용융 풀 형성에 대한 TiC 나노 입자의 효과에 대한 직접적인 관찰 및 정량화를 보고합니다. 정량 결과를 바탕으로, 우리는 Al6061의 LPBF 동안 TiC 나노 입자가 있거나 없을 때 레이저 용융 에너지 효율(여기서 재료를 용융하는 데 필요한 에너지 대 레이저 빔에 의해 전달되는 에너지의 비율로 정의)을 계산했습니다. 

결과는 TiC 나노 입자를 Al6061에 추가하면 레이저 용융 에너지 효율이 크게 증가한다는 것을 보여줍니다(평균 114% 증가, 312에서 521% 증가). W 레이저 출력, 0.4m  /s 스캔 속도). 체계적인 특성 측정, 시뮬레이션 및 x-선 이미징 연구를 통해 우리는 처음으로 세 가지 메커니즘이 함께 작동하여 레이저 용융 에너지 효율을 향상시킨다는 것을 확인할 수 있었습니다.

(1) TiC 나노 입자를 추가하면 흡수율이 증가합니다. (2) TiC 나노입자를 추가하면 열전도율이 감소하고, (3) TiC 나노입자를 추가하면 더 낮은 레이저 출력에서 ​​증기 억제 및 다중 반사를 시작할 수 있습니다(즉, 키홀링에 대한 레이저 출력 임계값을 낮춤). 

여기서 보고한 Al6061의 LPBF 동안 레이저 용융 에너지 효율을 증가시키기 위해 TiC 나노입자를 사용하는 방법 및 메커니즘은 보다 에너지 효율적인 레이저 금속 AM을 위한 공급원료 재료의 개발을 안내할 수 있습니다.

The low energy efficiency of the laser metal additive manufacturing (AM) process is a potential sustainability concern for large-scale industrial production. Explicit investigation of the energy efficiency for laser melting requires the direct characterization of melt pool dimension and vapor depression, which is very difficult due to the opaque nature of the molten metal. Here we report the direct observation and quantification of effects of the TiC nanoparticles on the vapor depression and melt pool formation during laser powder bed fusion (LPBF) of Al6061 by in-situ high-speed high-energy x-ray imaging. Based on the quantification results, we calculated the laser melting energy efficiency (defined here as the ratio of the energy needed to melt the material to the energy delivered by the laser beam) with and without TiC nanoparticles during LPBF of Al6061. The results show that adding TiC nanoparticles into Al6061 leads to a significant increase of laser melting energy efficiency (114% increase on average, 521% increase under 312 W laser power, 0.4 m/s scan speed). Systematic property measurement, simulation, and x-ray imaging studies enable us, for the first time, to identify that three mechanisms work together to enhance the laser melting energy efficiency: (1) adding TiC nanoparticles increases the absorptivity; (2) adding TiC nanoparticles decreases the thermal conductivity, and (3) adding TiC nanoparticles enables the initiation of vapor depression and multiple reflection at lower laser power (i.e., lowers the laser power threshold for keyholing). The method and mechanisms of using TiC nanoparticles to increase the laser melting energy efficiency during LPBF of Al6061 we reported here may guide the development of feedstock materials for more energy efficient laser metal AM.

Nanoparticle-enabled increase of energy efficiency during laser metal additive manufacturing
Nanoparticle-enabled increase of energy efficiency during laser metal additive manufacturing

Keywords

Additive manufacturing

laser powder bed fusion

energy efficiency

keyhole

melt pool

x-ray imaging

metal matrix nanocomposites

Fig. 1. (a) Dimensions of the casting with runners (unit: mm), (b) a melt flow simulation using Flow-3D software together with Reilly's model[44], predicted that a large amount of bifilms (denoted by the black particles) would be contained in the final casting. (c) A solidification simulation using Pro-cast software showed that no shrinkage defect was contained in the final casting.

AZ91 합금 주물 내 연행 결함에 대한 캐리어 가스의 영향

TianLiabJ.M.T.DaviesaXiangzhenZhuc
aUniversity of Birmingham, Birmingham B15 2TT, United Kingdom
bGrainger and Worrall Ltd, Bridgnorth WV15 5HP, United Kingdom
cBrunel Centre for Advanced Solidification Technology, Brunel University London, Kingston Ln, London, Uxbridge UB8 3PH, United Kingdom

Abstract

An entrainment defect (also known as a double oxide film defect or bifilm) acts a void containing an entrapped gas when submerged into a light-alloy melt, thus reducing the quality and reproducibility of the final castings. Previous publications, carried out with Al-alloy castings, reported that this trapped gas could be subsequently consumed by the reaction with the surrounding melt, thus reducing the void volume and negative effect of entrainment defects. Compared with Al-alloys, the entrapped gas within Mg-alloy might be more efficiently consumed due to the relatively high reactivity of magnesium. However, research into the entrainment defects within Mg alloys has been significantly limited. In the present work, AZ91 alloy castings were produced under different carrier gas atmospheres (i.e., SF6/CO2, SF6/air). The evolution processes of the entrainment defects contained in AZ91 alloy were suggested according to the microstructure inspections and thermodynamic calculations. The defects formed in the different atmospheres have a similar sandwich-like structure, but their oxide films contained different combinations of compounds. The use of carrier gases, which were associated with different entrained-gas consumption rates, affected the reproducibility of AZ91 castings.

연행 결함(이중 산화막 결함 또는 이중막이라고도 함)은 경합금 용융물에 잠길 때 갇힌 가스를 포함하는 공극으로 작용하여 최종 주물의 품질과 재현성을 저하시킵니다. Al-합금 주물을 사용하여 수행된 이전 간행물에서는 이 갇힌 가스가 주변 용융물과의 반응에 의해 후속적으로 소모되어 공극 부피와 연행 결함의 부정적인 영향을 줄일 수 있다고 보고했습니다. Al-합금에 비해 마그네슘의 상대적으로 높은 반응성으로 인해 Mg-합금 내에 포집된 가스가 더 효율적으로 소모될 수 있습니다. 그러나 Mg 합금 내 연행 결함에 대한 연구는 상당히 제한적이었습니다. 현재 작업에서 AZ91 합금 주물은 다양한 캐리어 가스 분위기(즉, SF6/CO2, SF6/공기)에서 생산되었습니다. AZ91 합금에 포함된 연행 결함의 진화 과정은 미세 조직 검사 및 열역학 계산에 따라 제안되었습니다. 서로 다른 분위기에서 형성된 결함은 유사한 샌드위치 구조를 갖지만 산화막에는 서로 다른 화합물 조합이 포함되어 있습니다. 다른 동반 가스 소비율과 관련된 운반 가스의 사용은 AZ91 주물의 재현성에 영향을 미쳤습니다.

Keywords

Magnesium alloy, Casting, Oxide film, Bifilm, Entrainment defect, Reproducibility

1. Introduction

As the lightest structural metal available on Earth, magnesium became one of the most attractive light metals over the last few decades. The magnesium industry has consequently experienced a rapid development in the last 20 years [1,2], indicating a large growth in demand for Mg alloys all over the world. Nowadays, the use of Mg alloys can be found in the fields of automobiles, aerospace, electronics and etc.[3,4]. It has been predicted that the global consumption of Mg metals will further increase in the future, especially in the automotive industry, as the energy efficiency requirement of both traditional and electric vehicles further push manufactures lightweight their design [3,5,6].

The sustained growth in demand for Mg alloys motivated a wide interest in the improvement of the quality and mechanical properties of Mg-alloy castings. During a Mg-alloy casting process, surface turbulence of the melt can lead to the entrapment of a doubled-over surface film containing a small quantity of the surrounding atmosphere, thus forming an entrainment defect (also known as a double oxide film defect or bifilm) [7][8][9][10]. The random size, quantity, orientation, and placement of entrainment defects are widely accepted to be significant factors linked to the variation of casting properties [7]. In addition, Peng et al. [11] found that entrained oxides films in AZ91 alloy melt acted as filters to Al8Mn5 particles, trapping them as they settle. Mackie et al. [12] further suggested that entrained oxide films can act to trawl the intermetallic particles, causing them to cluster and form extremely large defects. The clustering of intermetallic compounds made the entrainment defects more detrimental for the casting properties.

Most of the previous studies regarding entrainment defects were carried out on Al-alloys [7,[13][14][15][16][17][18], and a few potential methods have been suggested for diminishing their negative effect on the quality of Al-alloy castings. Nyahumwa et al.,[16] shows that the void volume within entrainment defects could be reduced by a hot isostatic pressing (HIP) process. Campbell [7] suggested the entrained gas within the defects could be consumed due to reaction with the surrounding melt, which was further verified by Raiszedeh and Griffiths [19].The effect of the entrained gas consumption on the mechanical properties of Al-alloy castings has been investigated by [8,9], suggesting that the consumption of the entrained gas promoted the improvement of the casting reproducibility.

Compared with the investigation concerning the defects within Al-alloys, research into the entrainment defects within Mg-alloys has been significantly limited. The existence of entrainment defects has been demonstrated in Mg-alloy castings [20,21], but their behaviour, evolution, as well as entrained gas consumption are still not clear.

In a Mg-alloy casting process, the melt is usually protected by a cover gas to avoid magnesium ignition. The cavities of sand or investment moulds are accordingly required to be flushed with the cover gas prior to the melt pouring [22]. Therefore, the entrained gas within Mg-alloy castings should contain the cover gas used in the casting process, rather than air only, which may complicate the structure and evolution of the corresponding entrainment defects.

SF6 is a typical cover gas widely used for Mg-alloy casting processes [23][24][25]. Although this cover gas has been restricted to use in European Mg-alloy foundries, a commercial report has pointed out that this cover is still popular in global Mg-alloy industry, especially in the countries which dominated the global Mg-alloy production, such as China, Brazil, India, etc. [26]. In addition, a survey in academic publications also showed that this cover gas was widely used in recent Mg-alloy studies [27]. The protective mechanism of SF6 cover gas (i.e., the reaction between liquid Mg-alloy and SF6 cover gas) has been investigated by several previous researchers, but the formation process of the surface oxide film is still not clearly understood, and even some published results are conflicting with each other. In early 1970s, Fruehling [28] found that the surface film formed under SF6 was MgO mainly with traces of fluorides, and suggested that SF6 was absorbed in the Mg-alloy surface film. Couling [29] further noticed that the absorbed SF6 reacted with the Mg-alloy melt to form MgF2. In last 20 years, different structures of the Mg-alloy surface films have been reported, as detailed below.(1)

Single-layered film. Cashion [30,31] used X-ray Photoelectron Spectroscopy (XPS) and Auger Spectroscopy (AES) to identify the surface film as MgO and MgF2. He also found that composition of the film was constant throughout the thickness and the whole experimental holding time. The film observed by Cashion had a single-layered structure created from a holding time from 10 min to 100 min.(2)

Double-layered film. Aarstad et. al [32] reported a doubled-layered surface oxide film in 2003. They observed several well-distributed MgF2 particles attached to the preliminary MgO film and grew until they covered 25–50% of the total surface area. The inward diffusion of F through the outer MgO film was the driving force for the evolution process. This double-layered structure was also supported by Xiong’s group [25,33] and Shih et al. [34].(3)

Triple-layered film. The triple-layered film and its evolution process were reported in 2002 by Pettersen [35]. Pettersen found that the initial surface film was a MgO phase and then gradually evolved to the stable MgF2 phase by the inward diffusion of F. In the final stage, the film has a triple-layered structure with a thin O-rich interlayer between the thick top and bottom MgF2 layers.(4)

Oxide film consisted of discrete particles. Wang et al [36] stirred the Mg-alloy surface film into the melt under a SF6 cover gas, and then inspect the entrained surface film after the solidification. They found that the entrained surface films were not continues as the protective surface films reported by other researchers but composed of discrete particles. The young oxide film was composed of MgO nano-sized oxide particles, while the old oxide films consist of coarse particles (about 1  µm in average size) on one side that contained fluorides and nitrides.

The oxide films of a Mg-alloy melt surface or an entrained gas are both formed due to the reaction between liquid Mg-alloy and the cover gas, thus the above-mentioned research regarding the Mg-alloy surface film gives valuable insights into the evolution of entrainment defects. The protective mechanism of SF6 cover gas (i.e., formation of a Mg-alloy surface film) therefore indicated a potential complicated evolution process of the corresponding entrainment defects.

However, it should be noted that the formation of a surface film on a Mg-alloy melt is in a different situation to the consumption of an entrained gas that is submerged into the melt. For example, a sufficient amount of cover gas was supported during the surface film formation in the studies previously mentioned, which suppressed the depletion of the cover gas. In contrast, the amount of entrained gas within a Mg-alloy melt is finite, and the entrained gas may become fully depleted. Mirak [37] introduced 3.5%SF6/air bubbles into a pure Mg-alloy melt solidifying in a specially designed permanent mould. It was found that the gas bubbles were entirely consumed, and the corresponding oxide film was a mixture of MgO and MgF2. However, the nucleation sites (such as the MgF2 spots observed by Aarstad [32] and Xiong [25,33]) were not observed. Mirak also speculated that the MgF2 formed prior to MgO in the oxide film based on the composition analysis, which was opposite to the surface film formation process reported in previous literatures (i.e., MgO formed prior to MgF2). Mirak’s work indicated that the oxide-film formation of an entrained gas may be quite different from that of surface films, but he did not reveal the structure and evolution of the oxide films.

In addition, the use of carrier gas in the cover gases also influenced the reaction between the cover gas and the liquid Mg-alloy. SF6/air required a higher content of SF6 than did a SF6/CO2 carrier gas [38], to avoid the ignition of molten magnesium, revealing different gas-consumption rates. Liang et.al [39] suggested that carbon was formed in the surface film when CO2 was used as a carrier gas, which was different from the films formed in SF6/air. An investigation into Mg combustion [40] reported a detection of Mg2C3 in the Mg-alloy sample after burning in CO2, which not only supported Liang’s results, but also indicated a potential formation of Mg carbides in double oxide film defects.

The work reported here is an investigation into the behaviour and evolution of entrainment defects formed in AZ91 Mg-alloy castings, protected by different cover gases (i.e., SF6/air and SF6/CO2). These carrier gases have different protectability for liquid Mg alloy, which may be therefore associated with different consumption rates and evolution processes of the corresponding entrained gases. The effect of the entrained-gas consumption on the reproducibility of AZ91 castings was also studied.

2. Experiment

2.1. Melting and casting

Three kilograms AZ91 alloy was melted in a mild steel crucible at 700 ± 5 °C. The composition of the AZ91 alloy has been shown in Table 1. Prior to heating, all oxide scale on the ingot surface was removed by machining. The cover gases used were 0.5%SF6/air or 0.5%SF6/CO2 (vol.%) at a flow rate of 6 L/min for different castings. The melt was degassed by argon with a flow rate of 0.3 L/min for 15 min [41,42], and then poured into sand moulds. Prior to pouring, the sand mould cavity was flushed with the cover gas for 20 min [22]. The residual melt (around 1 kg) was solidified in the crucible.

Table 1. Composition (wt.%) of the AZ91 alloy used in this study.

AlZnMnSiFeNiMg
9.40.610.150.020.0050.0017Residual

Fig. 1(a) shows the dimensions of the casting with runners. A top-filling system was deliberately used to generate entrainment defects in the final castings. Green and Campbell [7,43] suggested that a top-filling system caused more entrainment events (i.e., bifilms) during a casting process, compared with a bottom-filling system. A melt flow simulation (Flow-3D software) of this mould, using Reilly’s model [44] regarding the entrainment events, also predicted that a large amount of bifilms would be contained in the final casting (denoted by the black particles in Fig. 1b).

Fig. 1. (a) Dimensions of the casting with runners (unit: mm), (b) a melt flow simulation using Flow-3D software together with Reilly's model[44], predicted that a large amount of bifilms (denoted by the black particles) would be contained in the final casting. (c) A solidification simulation using Pro-cast software showed that no shrinkage defect was contained in the final casting.

Shrinkage defects also affect the mechanical properties and reproducibility of castings. Since this study focused on the effect of bifilms on the casting quality, the mould has been deliberately designed to avoid generating shrinkage defects. A solidification simulation using ProCAST software showed that no shrinkage defect would be contained in the final casting, as shown in Fig. 1c. The casting soundness has also been confirmed using a real time X-ray prior to the test bar machining.

The sand moulds were made from resin-bonded silica sand, containing 1wt. % PEPSET 5230 resin and 1wt. % PEPSET 5112 catalyst. The sand also contained 2 wt.% Na2SiF6 to act as an inhibitor [45]. The pouring temperature was 700 ± 5 °C. After the solidification, a section of the runner bars was sent to the Sci-Lab Analytical Ltd for a H-content analysis (LECO analysis), and all the H-content measurements were carried out on the 5th day after the casting process. Each of the castings was machined into 40 test bars for a tensile strength test, using a Zwick 1484 tensile test machine with a clip extensometer. The fracture surfaces of the broken test bars were examined using Scanning Electron Microscope (SEM, Philips JEOL7000) with an accelerating voltage of 5–15 kV. The fractured test bars, residual Mg-alloy solidified in the crucible, and the casting runners were then sectioned, polished and also inspected using the same SEM. The cross-section of the oxide film found on the test-bar fracture surface was exposed by the Focused Ion Beam milling technique (FIB), using a CFEI Quanta 3D FEG FIB-SEM. The oxide film required to be analysed was coated with a platinum layer. Then, a gallium ion beam, accelerated to 30 kV, milled the material substrate surrounding the platinum coated area to expose the cross section of the oxide film. EDS analysis of the oxide film’s cross section was carried out using the FIB equipment at accelerating voltage of 30 kV.

2.2. Oxidation cell

As previously mentioned, several past researchers investigated the protective film formed on a Mg-alloy melt surface [38,39,[46][47][48][49][50][51][52]. During these experiments, the amount of cover gas used was sufficient, thus suppressing the depletion of fluorides in the cover gas. The experiment described in this section used a sealed oxidation cell, which limited the supply of cover gas, to study the evolution of the oxide films of entrainment defects. The cover gas contained in the oxidation cell was regarded as large-size “entrained bubble”.

As shown in Fig. 2, the main body of the oxidation cell was a closed-end mild steel tube which had an inner length of 400 mm, and an inner diameter of 32 mm. A water-cooled copper tube was wrapped around the upper section of the cell. When the tube was heated, the cooling system created a temperature difference between the upper and lower sections, causing the interior gas to convect within the tube. The temperature was monitored by a type-K thermocouple located at the top of the crucible. Nie et al. [53] suggested that the SF6 cover gas would react with the steel wall of the holding furnace when they investigated the surface film of a Mg-alloy melt. To avoid this reaction, the interior surface of the steel oxidation cell (shown in Fig. 2) and the upper half section of the thermocouple were coated with boron nitride (the Mg-alloy was not in contact with boron nitride).

Fig. 2. Schematic of the oxidation cell used to study the evolution of the oxide films of the entrainment defects (unit mm).

During the experiment, a block of solid AZ91 alloy was placed in a magnesia crucible located at the bottom of the oxidation cell. The cell was heated to 100 °C in an electric resistance furnace under a gas flow rate of 1 L/min. The cell was held at this temperature for 20 min, to replace the original trapped atmosphere (i.e. air). Then, the oxidation cell was further heated to 700 °C, melting the AZ91 sample. The gas inlet and exit valves were then closed, creating a sealed environment for oxidation under a limited supply of cover gas. The oxidation cell was then held at 700 ± 10 °C for periods of time from 5 min to 30 min in 5-min intervals. At the end of each holding time, the cell was quenched in water. After cooling to room temperature, the oxidised sample was sectioned, polished, and subsequently examined by SEM.

3. Results

3.1. Structure and composition of the entrainment defects formed in SF6/air

The structure and composition of the entrainment defect formed in the AZ91 castings under a cover gas of 0.5%SF6/air was observed by SEM and EDS. The results indicate that there exist two types of entrainment defects which are sketched in Fig. 3: (1) Type A defect whose oxide film has a traditional single-layered structure and (2) Type B defect, whose oxide film has two layers. The details of these defects were introduced in the following. Here it should be noticed that, as the entrainment defects are also known as biofilms or double oxide film, the oxide films of Type B defect were referred to as “multi-layered oxide film” or “multi-layered structure” in the present work to avoid a confusing description such as “the double-layered oxide film of a double oxide film defect”.

Fig. 3. Schematic of the different types of entrainment defects found in AZ91 castings. (a) Type A defect with a single-layered oxide film and (b) Type B defect with two-layered oxide film.

Fig. 4(a-b) shows a Type A defect having a compact single-layered oxide film with about 0.4 µm thickness. Oxygen, fluorine, magnesium and aluminium were detected in this film (Fig. 4c). It is speculated that oxide film is the mixture of fluoride and oxide of magnesium and aluminium. The detection of fluorine revealed that an entrained cover gas was contained in the formation of this defect. That is to say that the pores shown in Fig. 4(a) were not shrinkage defects or hydrogen porosity, but entrainment defects. The detection of aluminium was different with Xiong and Wang’s previous study [47,48], which showed that no aluminium was contained in their surface film of an AZ91 melt protected by a SF6 cover gas. Sulphur could not be clearly recognized in the element map, but there was a S-peak in the corresponding ESD spectrum.

Fig. 4. (a) A Type A entrainment defect formed in SF6/air and having a single-layered oxide film, (b) the oxide film of this defect, (c) SEM-EDS element maps (using Philips JEOL7000) corresponding to the area highlighted in (b).

Fig. 5(a-b) shows a Type B entrainment defect having a multi-layered oxide film. The compact outer layers of the oxide films were enriched with fluorine and oxygen (Fig. 5c), while their relatively porous inner layers were only enriched with oxygen (i.e., poor in fluorine) and partly grew together, thus forming a sandwich-like structure. Therefore, it is speculated that the outer layer is the mixture of fluoride and oxide, while the inner layer is mainly oxide. Sulphur could only be recognized in the EDX spectrum and could not be clearly identified in the element map, which might be due to the small S-content in the cover gas (i.e., 0.5% volume content of SF6 in the cover gas). In this oxide film, aluminium was contained in the outer layer of this oxide film but could not be clearly detected in the inner layer. Moreover, the distribution of Al seems to be uneven. It can be found that, in the right side of the defect, aluminium exists in the film but its concentration can not be identified to be higher than the matrix. However, there is a small area with much higher aluminium concentration in the left side of the defect. Such an uneven distribution of aluminium was also observed in other defects (shown in the following), and it is the result of the formation of some oxide particles in or under the film.

Fig. 5. (a) A Type B entrainment defect formed in SF6/air and having a multi-layered oxide film, (b) the oxide films of this defect have grown together, (c) SEM-EDS element maps (using Philips JEOL7000) corresponding to the area shown in (b).

Figs. 4 and 5 show cross sectional observations of the entrainment defects formed in the AZ91 alloy sample cast under a cover gas of SF6/air. It is not sufficient to characterize the entrainment defects only by the figures observed from the two-dimensional section. To have a further understanding, the surface of the entrainment defects (i.e. the oxide film) was further studied by observing the fracture surface of the test bars.

Fig. 6(a) shows fracture surfaces of an AZ91 alloy tensile test bar produced in SF6/air. Symmetrical dark regions can be seen on both sides of the fracture surfaces. Fig. 6(b) shows boundaries between the dark and bright regions. The bright region consisted of jagged and broken features, while the surface of the dark region was relatively smooth and flat. In addition, the EDS results (Fig. 6c-d and Table 2) show that fluorine, oxygen, sulphur, and nitrogen were only detected in the dark regions, indicating that the dark regions were surface protective films entrained into the melt. Therefore, it could be suggested that the dark regions were an entrainment defect with consideration of their symmetrical nature. Similar defects on fracture surfaces of Al-alloy castings have been previously reported [7]Nitrides were only found in the oxide films on the test-bar fracture surfaces but never detected in the cross-sectional samples shown in Figs. 4 and 5. An underlying reason is that the nitrides contained in these samples may have hydrolysed during the sample polishing process [54].

Fig. 6. (a) A pair of the fracture surfaces of a AZ91 alloy tensile test bar produced under a cover gas of SF6/air. The dimension of the fracture surface is 5 mm × 6 mm, (b) a section of the boundary between the dark and bright regions shown in (a), (c-d) EDS spectrum of the (c) bright regions and (d) dark regions, (e) schematic of an entrainment defect contained in a test bar.

Table 2. EDS results (wt.%) corresponding to the regions shown in Fig. 6 (cover gas: SF6/air).

Empty CellCOMgFAlZnSN
Dark region in Fig. 6(b)3.481.3279.130.4713.630.570.080.73
Bright region in Fig. 6(b)3.5884.4811.250.68

In conjunction with the cross-sectional observation of the defects shown in Figs. 4 and 5, the structure of an entrainment defect contained in a tensile test bar was sketched as shown in Fig. 6(e). The defect contained an entrained gas enclosed by its oxide film, creating a void section inside the test bar. When the tensile force applied on the defect during the fracture process, the crack was initiated at the void section and propagated along the entrainment defect, since cracks would be propagated along the weakest path [55]. Therefore, when the test bar was finally fractured, the oxide films of entrainment defect appeared on both fracture surfaces of the test bar, as shown in Fig. 6(a).

3.2. Structure and composition of the entrainment defects formed in SF6/CO2

Similar to the entrainment defect formed in SF6/air, the defects formed under a cover gas of 0.5%SF6/CO2 also had two types of oxide films (i.e., single-layered and multi-layered types). Fig. 7(a) shows an example of the entrainment defects containing a multi-layered oxide film. A magnified observation to the defect (Fig. 7b) shows that the inner layers of the oxide films had grown together, presenting a sandwich-like structure, which was similar to the defects formed in an atmosphere of SF6/air (Fig. 5b). An EDS spectrum (Fig. 7c) revealed that the joint area (inner layer) of this sandwich-like structure mainly contained magnesium oxides. Peaks of fluorine, sulphur, and aluminium were recognized in this EDS spectrum, but their amount was relatively small. In contrast, the outer layers of the oxide films were compact and composed of a mixture of fluorides and oxides (Fig. 7d-e).

Fig. 7. (a) An example of entrainment defects formed in SF6/CO2 and having a multi-layered oxide film, (b) magnified observation of the defect, showing the inner layer of the oxide films has grown together, (c) EDS spectrum of the point denoted in (b), (d) outer layer of the oxide film, (e) SEM-EDS element maps (using Philips JEOL7000) corresponding to the area shown in (d).

Fig. 8(a) shows an entrainment defect on the fracture surfaces of an AZ91 alloy tensile test bar, which was produced in an atmosphere of 0.5%SF6/CO2. The corresponding EDS results (Table 3) showed that oxide film contained fluorides and oxides. Sulphur and nitrogen were not detected. Besides, a magnified observation (Fig. 8b) indicated spots on the oxide film surface. The diameter of the spots ranged from hundreds of nanometres to a few micron meters.

Fig. 8. (a) A pair of the fracture surfaces of a AZ91 alloy tensile test bar, produced in an atmosphere of SF6/CO2. The dimension of the fracture surface is 5 mm × 6 mm, (b) surface appearance of the oxide films on the fracture surfaces, showing spots on the film surface.

To further reveal the structure and composition of the oxide film clearly, the cross-section of the oxide film on a test-bar fracture surface was onsite exposed using the FIB technique (Fig. 9). As shown in Fig. 9a, a continuous oxide film was found between the platinum coating layer and the Mg-Al alloy substrate. Fig. 9 (b-c) shows a magnified observation to oxide films, indicating a multi-layered structure (denoted by the red box in Fig. 9c). The bottom layer was enriched with fluorine and oxygen and should be the mixture of fluoride and oxide, which was similar to the “outer layer” shown in Figs. 5 and 7, while the only-oxygen-enriched top layer was similar to the “inner layer” shown in Figs. 5 and 7.

Fig. 9. (a) A cross-sectional observation of the oxide film on the fracture surface of the AZ91 casting produced in SF6/CO2, exposed by FIB, (b) a magnified observation of area highlighted in (a), and (c) SEM-EDS elements map of the area shown in (b), obtained by CFEI Quanta 3D FEG FIB-SEM.

Except the continuous film, some individual particles were also observed in or below the continuous film, as shown in Fig. 9. An Al-enriched particle was detected in the left side of the oxide film shown in Fig. 9b and might be speculated to be spinel Mg2AlO4 because it also contains abundant magnesium and oxygen elements. The existing of such Mg2AlO4 particles is responsible for the high concentration of aluminium in small areas of the observed film and the uneven distribution of aluminium, as shown in Fig. 5(c). Here it should be emphasized that, although the other part of the bottom layer of the continuous oxide film contains less aluminium than this Al-enriched particle, the Fig. 9c indicated that the amount of aluminium in this bottom layer was still non-negligible, especially when comparing with the outer layer of the film. Below the right side of the oxide film shown in Fig. 9b, a particle was detected and speculated to be MgO because it is rich in Mg and O. According to Wang’s result [56], lots of discrete MgO particles can be formed on the surface of the Mg melt by the oxidation of Mg melt and Mg vapor. The MgO particles observed in our present work may be formed due to the same reasons. While, due to the differences in experimental conditions, less Mg melt can be vapored or react with O2, thus only a few of MgO particles formed in our work. An enrichment of carbon was also found in the film, revealing that CO2 was able to react with the melt, thus forming carbon or carbides. This carbon concentration was consistent with the relatively high carbon content of the oxide film shown in Table 3 (i.e., the dark region). In the area next to the oxide film.

Table 3. EDS results (wt.%) corresponding to the regions shown in Fig. 8 (cover gas: SF6/ CO2).

Empty CellCOMgFAlZnSN
Dark region in Fig. 8(a)7.253.6469.823.827.030.86
Bright region in Fig. 8(a)2.100.4482.8313.261.36

This cross-sectional observation of the oxide film on a test bar fracture surface (Fig. 9) further verified the schematic of the entrainment defect shown in Fig. 6(e). The entrainment defects formed in different atmospheres of SF6/CO2 and SF6/air had similar structures, but their compositions were different.

3.3. Evolution of the oxide films in the oxidation cell

The results in Section 3.1 and 3.2 have shown the structures and compositions of entrainment defects formed in AZ91 castings under cover gases of SF6/air and SF6/CO2. Different stages of the oxidation reaction may lead to the different structures and compositions of entrainment defects. Although Campbell has conjectured that an entrained gas may react with the surrounding melt, it is rarely reported that the reaction occurring between the Mg-alloy melt and entrapped cover gas. Previous researchers normally focus on the reaction between a Mg-alloy melt and the cover gas in an open environment [38,39,[46][47][48][49][50][51][52], which was different from the situation of a cover gas trapped into the melt. To further understand the formation of the entrainment defect in an AZ91 alloy, the evolution process of oxide films of the entrainment defect was further studied using an oxidation cell.

Fig. 10 (a and d) shows a surface film held for 5 min in the oxidation cell, protected by 0.5%SF6/air. There was only one single layer consisting of fluoride and oxide (MgF2 and MgO). In this surface film. Sulphur was detected in the EDS spectrum, but its amount was too small to be recognized in the element map. The structure and composition of this oxide film was similar to the single-layered films of entrainment defects shown in Fig. 4.

Fig. 10. Oxide films formed in the oxidation cell under a cover gas of 0.5%SF6/air and held at 700 °C for (a) 5 min; (b) 10 min; (c) 30 min, and (d-f) the SEM-EDS element maps (using Philips JEOL7000) corresponding to the oxide film shown in (a-c) respectively, (d) 5 min; (e) 10 min; (f) 30 min. The red points in (c and f) are the location references, denoting the boundary of the F-enriched layer in different element maps.

After a holding time of 10 min, a thin (O, S)-enriched top layer (around 700 nm) appeared upon the preliminary F-enriched film, forming a multi-layered structure, as shown in Fig. 10(b and e). The thickness of the (O, S)-enriched top layer increased with increased holding time. As shown in Fig. 10(c and f), the oxide film held for 30 min also had a multi-layered structure, but the thickness of its (O, S)-enriched top layer (around 2.5 µm) was higher than the that of the 10-min oxide film. The multi-layered oxide films shown in Fig. 10(b-c) presented a similar appearance to the films of the sandwich-like defect shown in Fig. 5.

The different structures of the oxide films shown in Fig. 10 indicated that fluorides in the cover gas would be preferentially consumed due to the reaction with the AZ91 alloy melt. After the depletion of fluorides, the residual cover gas reacted further with the liquid AZ91 alloy, forming the top (O, S)-enriched layer in the oxide film. Therefore, the different structures and compositions of entrainment defects shown in Figs. 4 and 5 may be due to an ongoing oxidation reaction between melt and entrapped cover gas.

This multi-layered structure has not been reported in previous publications concerning the protective surface film formed on a Mg-alloy melt [38,[46][47][48][49][50][51]. This may be due to the fact that previous researchers carried out their experiments with an un-limited amount of cover gas, creating a situation where the fluorides in the cover gas were not able to become depleted. Therefore, the oxide film of an entrainment defect had behaviour traits similar to the oxide films shown in Fig. 10, but different from the oxide films formed on the Mg-alloy melt surface reported in [38,[46][47][48][49][50][51].

Similar with the oxide films held in SF6/air, the oxide films formed in SF6/CO2 also had different structures with different holding times in the oxidation cell. Fig. 11(a) shows an oxide film, held on an AZ91 melt surface under a cover gas of 0.5%SF6/CO2 for 5 min. This film had a single-layered structure consisting of MgF2. The existence of MgO could not be confirmed in this film. After the holding time of 30 min, the film had a multi-layered structure; the inner layer was of a compact and uniform appearance and composed of MgF2, while the outer layer is the mixture of MgF2 and MgO. Sulphur was not detected in this film, which was different from the surface film formed in 0.5%SF6/air. Therefore, fluorides in the cover gas of 0.5%SF6/CO2 were also preferentially consumed at an early stage of the film growth process. Compared with the film formed in SF6/air, the MgO in film formed in SF6/CO2 appeared later and sulphide did not appear within 30 min. It may mean that the formation and evolution of film in SF6/air is faster than SF6/CO2. CO2 may have subsequently reacted with the melt to form MgO, while sulphur-containing compounds accumulated in the cover gas and reacted to form sulphide in very late stage (may after 30 min in oxidation cell).

Fig. 11. Oxide films formed in the oxidation cell under a cover gas of 0.5%SF6/CO2, and their SEM-EDS element maps (using Philips JEOL7000). They were held at 700 °C for (a) 5 min; (b) 30 min. The red points in (b) are the location references, denoting the boundary between the top and bottom layers in the oxide film.

4. Discussion

4.1. Evolution of entrainment defects formed in SF6/air

HSC software from Outokumpu HSC Chemistry for Windows (http://www.hsc-chemistry.net/) was used to carry out thermodynamic calculations needed to explore the reactions which might occur between the trapped gases and liquid AZ91 alloy. The solutions to the calculations suggest which products are most likely to form in the reaction process between a small amount of cover gas (i.e., the amount within a trapped bubble) and the AZ91-alloy melt.

In the trials, the pressure was set to 1 atm, and the temperature set to 700 °C. The amount of the cover gas was assumed to be 7 × 10−7 kg, with a volume of approximately 0.57 cm3 (3.14 × 10−8 kmol) for 0.5%SF6/air, and 0.35 cm3 (3.12 × 10−8 kmol) for 0.5%SF6/CO2. The amount of the AZ91 alloy melt in contact with the trapped gas was assumed to be sufficient to complete all reactions. The decomposition products of SF6 were SF5, SF4, SF3, SF2, F2, S(g), S2(g) and F(g) [57][58][59][60].

Fig. 12 shows the equilibrium diagram of the thermodynamic calculation of the reaction between the AZ91 alloy and 0.5%SF6/air. In the diagram, the reactants and products with less than 10−15 kmol have not been shown, as this was 5 orders of magnitude less than the amount of SF6 present (≈ 1.57 × 10−10 kmol) and therefore would not affect the observed process in a practical way.

Fig. 12. An equilibrium diagram for the reaction between 7e-7 kg 0.5%SF6/air and a sufficient amount of AZ91 alloy. The X axis is the amount of AZ91 alloy melt having reacted with the entrained gas, and the vertical Y-axis is the amount of the reactants and products.

This reaction process could be divided into 3 stages.

Stage 1: The formation of fluorides. the AZ91 melt preferentially reacted with SF6 and its decomposition products, producing MgF2, AlF3, and ZnF2. However, the amount of ZnF2 may have been too small to be detected practically (1.25 × 10−12 kmol of ZnF2 compared with 3 × 10−10 kmol of MgF2), which may be the reason why Zn was not detected in any the oxide films shown in Sections 3.13.3. Meanwhile, sulphur accumulated in the residual gas as SO2.

Stage 2: The formation of oxides. After the liquid AZ91 alloy had depleted all the available fluorides in the entrapped gas, the amount of AlF3 and ZnF2 quickly reduced due to a reaction with Mg. O2(g) and SO2 reacted with the AZ91 melt, forming MgO, Al2O3, MgAl2O4, ZnO, ZnSO4 and MgSO4. However, the amount of ZnO and ZnSO4 would have been too small to be found practically by EDS (e.g. 9.5 × 10−12 kmol of ZnO,1.38 × 10−14 kmol of ZnSO4, in contrast to 4.68 × 10−10 kmol of MgF2, when the amount of AZ91 on the X-axis is 2.5 × 10−9 kmol). In the experimental cases, the concentration of F in the cover gas is very low, whole the concentration f O is much higher. Therefore, the stage 1 and 2, i.e, the formation of fluoride and oxide may happen simultaneously at the beginning of the reaction, resulting in the formation of a singer-layered mixture of fluoride and oxide, as shown in Figs. 4 and 10(a). While an inner layer consisted of oxides but fluorides could form after the complete depletion of F element in the cover gas.

Stages 1- 2 theoretically verified the formation process of the multi-layered structure shown in Fig. 10.

The amount of MgAl2O4 and Al2O3 in the oxide film was of a sufficient amount to be detected, which was consistent with the oxide films shown in Fig. 4. However, the existence of aluminium could not be recognized in the oxide films grown in the oxidation cell, as shown in Fig. 10. This absence of Al may be due to the following reactions between the surface film and AZ91 alloy melt:(1)

Al2O3 + 3Mg + = 3MgO + 2Al, △G(700 °C) = -119.82 kJ/mol(2)

Mg + MgAl2O4 = MgO + Al, △G(700 °C) =-106.34 kJ/molwhich could not be simulated by the HSC software since the thermodynamic calculation was carried out under an assumption that the reactants were in full contact with each other. However, in a practical process, the AZ91 melt and the cover gas would not be able to be in contact with each other completely, due to the existence of the protective surface film.

Stage 3: The formation of Sulphide and nitride. After a holding time of 30 min, the gas-phase fluorides and oxides in the oxidation cell had become depleted, allowing the melt reaction with the residual gas, forming an additional sulphur-enriched layer upon the initial F-enriched or (F, O)-enriched surface film, thus resulting in the observed multi-layered structure shown in Fig. 10 (b and c). Besides, nitrogen reacted with the AZ91 melt until all reactions were completed. The oxide film shown in Fig. 6 may correspond to this reaction stage due to its nitride content. However, the results shows that the nitrides were not detected in the polished samples shown in Figs. 4 and 5, but only found on the test bar fracture surfaces. The nitrides may have hydrolysed during the sample preparation process, as follows [54]:(3)

Mg3N2 + 6H2O =3Mg(OH)2 + 2NH3↑(4)

AlN+ 3H2O =Al(OH)3 + NH3

In addition, Schmidt et al. [61] found that Mg3N2 and AlN could react to form ternary nitrides (Mg3AlnNn+2, n= 1, 2, 3…). HSC software did not contain the database of ternary nitrides, and it could not be added into the calculation. The oxide films in this stage may also contain ternary nitrides.

4.2. Evolution of entrainment defects formed in SF6/CO2

Fig. 13 shows the results of the thermodynamic calculation between AZ91 alloy and 0.5%SF6/CO2. This reaction processes can also be divided into three stages.

Fig. 13. An equilibrium diagram for the reaction between 7e-7 kg 0.5%SF6/CO2 and a sufficient amount of AZ91 alloy. The X axis denotes the amount of Mg alloy melt having reacted with the entrained gas, and the vertical Y-axis denotes the amounts of the reactants and products.

Stage 1: The formation of fluorides. SF6 and its decomposition products were consumed by the AZ91 melt, forming MgF2, AlF3, and ZnF2. As in the reaction of AZ91 in 0.5%SF6/air, the amount of ZnF2 was too small to be detected practically (1.51 × 10−13 kmol of ZnF2 compared with 2.67 × 10−10 kmol of MgF2). Sulphur accumulated in the residual trapped gas as S2(g) and a portion of the S2(g) reacted with CO2, to form SO2 and CO. The products in this reaction stage were consistent with the film shown in Fig. 11(a), which had a single layer structure that contained fluorides only.

Stage 2: The formation of oxides. AlF3 and ZnF2 reacted with the Mg in the AZ91 melt, forming MgF2, Al and Zn. The SO2 began to be consumed, producing oxides in the surface film and S2(g) in the cover gas. Meanwhile, the CO2 directly reacted with the AZ91 melt, forming CO, MgO, ZnO, and Al2O3. The oxide films shown in Figs. 9 and 11(b) may correspond to this reaction stage due to their oxygen-enriched layer and multi-layered structure.

The CO in the cover gas could further react with the AZ91 melt, producing C. This carbon may further react with Mg to form Mg carbides, when the temperature reduced (during solidification period) [62]. This may be the reason for the high carbon content in the oxide film shown in Figs. 89. Liang et al. [39] also reported carbon-detection in an AZ91 alloy surface film protected by SO2/CO2. The produced Al2O3 may be further combined with MgO, forming MgAl2O4 [63]. As discussed in Section 4.1, the alumina and spinel can react with Mg, causing an absence of aluminium in the surface films, as shown in Fig. 11.

Stage 3: The formation of Sulphide. the AZ91 melt began to consume S2(g) in the residual entrapped gas, forming ZnS and MgS. These reactions did not occur until the last stage of the reaction process, which could be the reason why the S-content in the defect shown Fig. 7(c) was small.

In summary, thermodynamic calculations indicate that the AZ91 melt will react with the cover gas to form fluorides firstly, then oxides and sulphides in the last. The oxide film in the different reaction stages would have different structures and compositions.

4.3. Effect of the carrier gases on consumption of the entrained gas and the reproducibility of AZ91 castings

The evolution processes of entrainment defects, formed in SF6/air and SF6/CO2, have been suggested in Sections 4.1 and 4.2. The theoretical calculations were verified with respect to the corresponding oxide films found in practical samples. The atmosphere within an entrainment defect could be efficiently consumed due to the reaction with liquid Mg-alloy, in a scenario dissimilar to the Al-alloy system (i.e., nitrogen in an entrained air bubble would not efficiently react with Al-alloy melt [64,65], however, nitrogen would be more readily consumed in liquid Mg alloys, commonly referred to as “nitrogen burning” [66]).

The reaction between the entrained gas and the surrounding liquid Mg-alloy converted the entrained gas into solid compounds (e.g. MgO) within the oxide film, thus reducing the void volume of the entrainment defect and hence probably causing a collapse of the defect (e.g., if an entrained gas of air was depleted by the surrounding liquid Mg-alloy, under an assumption that the melt temperature is 700 °C and the depth of liquid Mg-alloy is 10 cm, the total volume of the final solid products would be 0.044% of the initial volume taken by the entrapped air).

The relationship between the void volume reduction of entrainment defects and the corresponding casting properties has been widely studied in Al-alloy castings. Nyahumwa and Campbell [16] reported that the Hot Isostatic Pressing (HIP) process caused the entrainment defects in Al-alloy castings to collapse and their oxide surfaces forced into contact. The fatigue lives of their castings were improved after HIP. Nyahumwa and Campbell [16] also suggested a potential bonding of the double oxide films that were in contact with each other, but there was no direct evidence to support this. This binding phenomenon was further investigated by Aryafar et.al.[8], who re-melted two Al-alloy bars with oxide skins in a steel tube and then carried out a tensile strength test on the solidified sample. They found that the oxide skins of the Al-alloy bars strongly bonded with each other and became even stronger with an extension of the melt holding time, indicating a potential “healing” phenomenon due to the consumption of the entrained gas within the double oxide film structure. In addition, Raidszadeh and Griffiths [9,19] successfully reduced the negative effect of entrainment defects on the reproducibility of Al-alloy castings, by extending the melt holding time before solidification, which allowed the entrained gas to have a longer time to react with the surrounding melt.

With consideration of the previous work mentioned, the consumption of the entrained gas in Mg-alloy castings may diminish the negative effect of entrainment defects in the following two ways.

(1) Bonding phenomenon of the double oxide films. The sandwich-like structure shown in Fig. 5 and 7 indicated a potential bonding of the double oxide film structure. However, more evidence is required to quantify the increase in strength due to the bonding of the oxide films.

(2) Void volume reduction of entrainment defects. The positive effect of void-volume reduction on the quality of castings has been widely demonstrated by the HIP process [67]. As the evolution processes discussed in Section 4.14.2, the oxide films of entrainment defects can grow together due to an ongoing reaction between the entrained gas and surrounding AZ91 alloy melt. The volume of the final solid products was significant small compared with the entrained gas (i.e., 0.044% as previously mentioned).

Therefore, the consumption rate of the entrained gas (i.e., the growth rate of oxide films) may be a critical parameter for improving the quality of AZ91 alloy castings. The oxide film growth rate in the oxidization cell was accordingly further investigated.

Fig. 14 shows a comparison of the surface film growth rates in different cover gases (i.e., 0.5%SF6/air and 0.5%SF6/CO2). 15 random points on each sample were selected for film thickness measurements. The 95% confidence interval (95%CI) was computed under an assumption that the variation of the film thickness followed a Gaussian distribution. It can be seen that all the surface films formed in 0.5%SF6/air grew faster than those formed in 0.5%SF6/CO2. The different growth rates suggested that the entrained-gas consumption rate of 0.5%SF6/air was higher than that of 0.5%SF6/CO2, which was more beneficial for the consumption of the entrained gas.

Fig. 14. A comparison of the AZ91 alloy oxide film growth rates in 0.5%SF6/air and 0.5%SF6/CO2

It should be noted that, in the oxidation cell, the contact area of liquid AZ91 alloy and cover gas (i.e. the size of the crucible) was relatively small with consideration of the large volume of melt and gas. Consequently, the holding time for the oxide film growth within the oxidation cell was comparatively long (i.e., 5–30 min). However, the entrainment defects contained in a real casting are comparatively very small (i.e., a few microns size as shown in Figs. 36, and [7]), and the entrained gas is fully enclosed by the surrounding melt, creating a relatively large contact area. Hence the reaction time for cover gas and the AZ91 alloy melt may be comparatively short. In addition, the solidification time of real Mg-alloy sand castings can be a few minutes (e.g. Guo [68] reported that a Mg-alloy sand casting with 60 mm diameter required 4 min to be solidified). Therefore, it can be expected that an entrained gas trapped during an Mg-alloy melt pouring process will be readily consumed by the surrounding melt, especially for sand castings and large-size castings, where solidification times are long.

Therefore, the different cover gases (0.5%SF6/air and 0.5%SF6/CO2) associated with different consumption rates of the entrained gases may affect the reproducibility of the final castings. To verify this assumption, the AZ91 castings produced in 0.5%SF6/air and 0.5%SF6/CO2 were machined into test bars for mechanical evaluation. A Weibull analysis was carried out using both linear least square (LLS) method and non-linear least square (non-LLS) method [69].

Fig. 15(a-b) shows a traditional 2-p linearized Weibull plot of the UTS and elongation of the AZ91 alloy castings, obtained by the LLS method. The estimator used is P= (i-0.5)/N, which was suggested to cause the lowest bias among all the popular estimators [69,70]. The casting produced in SF6/air has an UTS Weibull moduli of 16.9, and an elongation Weibull moduli of 5.0. In contrast, the UTS and elongation Weibull modulus of the casting produced in SF6/CO2 are 7.7 and 2.7 respectively, suggesting that the reproducibility of the casting protected by SF6/CO2 were much lower than that produced in SF6/air.

Fig. 15. The Weibull modulus of AZ91 castings produced in different atmospheres, estimated by (a-b) the linear least square method, (c-d) the non-linear least square method, where SSR is the sum of residual squares.

In addition, the author’s previous publication [69] demonstrated a shortcoming of the linearized Weibull plots, which may cause a higher bias and incorrect R2 interruption of the Weibull estimation. A Non-LLS Weibull estimation was therefore carried out, as shown in Fig. 15 (c-d). The UTS Weibull modulus of the SF6/air casting was 20.8, while the casting produced under SF6/CO2 had a lower UTS Weibull modulus of 11.4, showing a clear difference in their reproducibility. In addition, the SF6/air elongation (El%) dataset also had a Weibull modulus (shape = 5.8) higher than the elongation dataset of SF6/CO2 (shape = 3.1). Therefore, both the LLS and Non-LLS estimations suggested that the SF6/air casting has a higher reproducibility than the SF6/CO2 casting. It supports the method that the use of air instead of CO2 contributes to a quicker consumption of the entrained gas, which may reduce the void volume within the defects. Therefore, the use of 0.5%SF6/air instead of 0.5%SF6/CO2 (which increased the consumption rate of the entrained gas) improved the reproducibility of the AZ91 castings.

However, it should be noted that not all the Mg-alloy foundries followed the casting process used in present work. The Mg-alloy melt in present work was degassed, thus reducing the effect of hydrogen on the consumption of the entrained gas (i.e., hydrogen could diffuse into the entrained gas, potentially suppressing the depletion of the entrained gas [7,71,72]). In contrast, in Mg-alloy foundries, the Mg-alloy melt is not normally degassed, since it was widely believed that there is not a ‘gas problem’ when casting magnesium and hence no significant change in tensile properties [73]. Although studies have shown the negative effect of hydrogen on the mechanical properties of Mg-alloy castings [41,42,73], a degassing process is still not very popular in Mg-alloy foundries.

Moreover, in present work, the sand mould cavity was flushed with the SF6 cover gas prior to pouring [22]. However, not all the Mg-alloy foundries flushed the mould cavity in this way. For example, the Stone Foundry Ltd (UK) used sulphur powder instead of the cover-gas flushing. The entrained gas within their castings may be SO2/air, rather than the protective gas.

Therefore, although the results in present work have shown that using air instead of CO2 improved the reproducibility of the final casting, it still requires further investigations to confirm the effect of carrier gases with respect to different industrial Mg-alloy casting processes.

7. Conclusion

Entrainment defects formed in an AZ91 alloy were observed. Their oxide films had two types of structure: single-layered and multi-layered. The multi-layered oxide film can grow together forming a sandwich-like structure in the final casting.2.

Both the experimental results and the theoretical thermodynamic calculations demonstrated that fluorides in the trapped gas were depleted prior to the consumption of sulphur. A three-stage evolution process of the double oxide film defects has been suggested. The oxide films contained different combinations of compounds, depending on the evolution stage. The defects formed in SF6/air had a similar structure to those formed in SF6/CO2, but the compositions of their oxide films were different. The oxide-film formation and evolution process of the entrainment defects were different from that of the Mg-alloy surface films previous reported (i.e., MgO formed prior to MgF2).3.

The growth rate of the oxide film was demonstrated to be greater under SF6/air than SF6/CO2, contributing to a quicker consumption of the damaging entrapped gas. The reproducibility of an AZ91 alloy casting improved when using SF6/air instead of SF6/CO2.

Acknowledgements

The authors acknowledge funding from the EPSRC LiME grant EP/H026177/1, and the help from Dr W.D. Griffiths and Mr. Adrian Carden (University of Birmingham). The casting work was carried out in University of Birmingham.

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