Molecular Dynamic Simulations of Deformation Mechanisms for FeMnCoCrNi High-Entropy Alloy Bicrystal Micropillars

doi:10.11900/0412.1961.2021.00517

Acta Metall Sin

2023, Vol. 59

Issue (8): 1051-1064 DOI: 10.11900/0412.1961.2021.00517

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Molecular Dynamic Simulations of Deformation Mechanisms for FeMnCoCrNi High-Entropy Alloy Bicrystal Micropillars

ZHANG Haifeng¹, YAN Haile¹, FANG Feng², JIA Nan¹(

)

¹Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Materials Science and Engineering, Northeastern University, Shenyang 110819, China
²State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, China

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ZHANG Haifeng, YAN Haile, FANG Feng, JIA Nan. Molecular Dynamic Simulations of Deformation Mechanisms for FeMnCoCrNi High-Entropy Alloy Bicrystal Micropillars. Acta Metall Sin, 2023, 59(8): 1051-1064.

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Abstract

High-entropy alloys (HEAs) have attracted considerable research attention in the material field because of their outstanding mechanical properties. For metallic materials, grain boundary plays a crucial role in the mechanical behavior and plastic deformation mechanisms. To show the effect of grain boundary on deformation mechanisms in HEAs, the mechanical behavior and evolution of deformation systems in the equiatomic FeMnCoCrNi HEA bicrystals with various orientation combinations during uniaxial tension are investigated using molecular dynamic simulations, and the effect of the orientation relationship between the grain boundary and tensile direction on mechanical behavior is demonstrated. The findings reveal that for all models studied, dislocations nucleate preferentially at the grain boundary and slip into the grains on both sides. Grain boundaries are widened and curved during deformation. Necking tends to occur at the grain boundary when the grain boundary is perpendicular to the tensile direction, which decreases flow stress with increasing loading. For the model with a grain boundary parallel to the deformation direction, the model's flow stress remains at a level above 1 GPa during the whole plastic deformation. The bicrystal with a combination of [111] and [110] orientations shows the most significant fluctuation of flow stress and the highest work hardening ability compared with other models. The decrease in stress with deformation is due to the slip of numerous dislocations, while the high strain hardening ability is caused by the formation of ε-martensite, stacking faults, and twins. Furthermore, the deformation behavior of FeMnCoCrNi, FeCuCoCrNi HEAs, and pure Cu are compared. Compared with Cu, the larger lattice distortion in FeMnCoCrNi and FeCuCoCrNi HEAs makes the grain boundaries coarser, which makes dislocations easy to nucleate under loading, and the formation of ε-martensite is the most outstanding in FeMnCoCrNi HEA with a lower stacking fault energy. The results of this study can guide the design of microstructures and orientations in high-performance HEAs with micron- and nanoscaled grains.

Key words: high-entropy alloy bicrystal grain boundary plastic deformation mechanism atomic simulation

Received: 29 November 2021

ZTFLH:

TG113.25

Fund: National Natural Science Foundation of China(51922026);Fundamental Research Funds for the Central Universities(N2002005);Fundamental Research Funds for the Central Universities(N2007011);Programme of Introducing Talents of Dis-pline to Universities(B20029)

Corresponding Authors: JIA Nan, professor, Tel:(024)83691570, E-mail: jian@atm.neu.edu.cn

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https://www.ams.org.cn/EN/10.11900/0412.1961.2021.00517 OR https://www.ams.org.cn/EN/Y2023/V59/I8/1051

Fig.1 Schematics of the bicrystal micropillar models deformed under uniaxial tension (A and B represent the single crystals with different initial orientations and sizes of 15 nm (X) × 15 nm (Y) × 15 nm (Z))
(a) grain boundary is perpendicular to the deformation direction
(b) grain boundary is parallel to the deformation direction

Fig.2 Stress-strain curves (a, c) and corresponding volume fraction evolutions (b, d) of the [110]-oriented FeMnCoCrNi single crystals with domain sizes of 5 nm (X) × 5 nm (Y) × 10 nm (Z) (a, b) and 15 nm (X) × 15 nm (Y) × 30 nm (Z) (c, d) (SF—stacking fault, TB—twin boundary)

Fig.3 Stress-strain curves of the bicrystals with different orientation combinations when the grain boundary is perpendicular to the tensile direction (The shaded areas indicating work hardening)
(a) [001] + [110] (b) [111] + [110]
(c) [001] + [111] (d) [123] + [110]
(e) [001] + [123] (f) [111] + [123]

Table 1 Stresses at elastic-to-plastic transition points for the different single crystals and bicrystals when the grain boundary is perpendicular to the tensile direction

Fig.4 Atomic structures (a-f) and corresponding dislocation line distributions (a1-f1) for the FeMnCoCrNi bicrystals with different orientation combinations at elastic-to-plastic transition point when the grain boundary is perpendicular to the tensile direction (a, a1) [001] + [110], engineering strain ε = 4.4% (b, b1) [001] + [111], ε = 4.6% (c, c1) [001] + [123], ε = 4.2% (d, d1) [111] + [110], ε = 1.9% (e, e1) [123] + [110], ε = 3.9% (f, f1) [111] + [123], ε = 3.0%

Fig.5 Atomic structure for the [111] + [110] bicrystal at ε = 20%

Fig.6 Atomic structures (a-f) and corresponding dislocation line distributions (a1-f1) for the FeMnCoCrNi bicrystals with different orientation combinations at ε = 45% when the grain boundary is perpendicular to the tensile direction (a, a1) [001] + [110] (b, b1) [001] + [111] (c, c1) [001] + [123] (d, d1) [111] + [110] (e, e1) [123] + [110] (f, f1) [111] + [123]

Fig.7 Stress-strain curves of the bicrystals with different orientation combinations when the grain boundary is parallel to the tensile direction (The shaded areas indicating work hardening)
(a) [001] + [110] (b) [111] + [110]
(c) [001] + [111] (d) [123] + [110]
(e) [001] + [123] (f) [111] + [123]

Table 2 Stresses at elastic-to-plastic transition points for the different single crystals and bicrystals when the grain boundary is parallel to the tensile direction

Fig.8 Atomic structures (a-f) and corresponding dislocation line distributions (a1-f1) for the FeMnCoCrNi bicrystals with different orientation combinations at elastic-to-plastic transition point when the grain boundary is parallel to the tensile direction
(a, a1) [001] + [110], ε = 3.3% (b, b1) [001] + [111], ε = 4.6% (c, c1) [001] + [123], ε = 3.8%
(d, d1) [111] + [110], ε = 2.7% (e, e1) [123] + [110], ε = 3.5% (f, f1) [111] + [123], ε = 3.9%

Fig.9 Atomic structures (a-f) and corresponding dislocation line distributions (a1-f1) for the FeMnCoCrNi bicrystals with different orientation combinations at ε = 100% when the grain boundary is parallel to the tensile direction (a, a1) [001] + [110] (b, b1) [001] + [111] (c, c1) [001] + [123] (d, d1) [111] + [110] (e, e1) [123] + [110] (f, f1) [111] + [123]

Fig.10 Atomic structures (a, c) and distributions of atomic potential energy (b, d) at grain boundaries for FeMnCoCrNi, FeMnCoCrNi, and pure Cu bicrystals when the grain boundary is perpendicular (a, b) and parallel (c, d) to the tensile direction

Fig.11 Stress-strain curves (a1-a3), atomic structures of the [111] + [110] (b1-b3) and [123] + [110] (c1-c3) bicrystals when ε = 5% and ε = 20% of FeMnCoCrNi (a1-c1), FeCuCoCrNi (a2-c2), and Cu (a3-c3) bicrystals when the grain boundary is perpendicular to the tensile direction

Fig.12 Stress-strain curves (a1-a3), atomic structures of the [111] + [110] (b1-b3) and [123] + [110] (c1-c3) bicrystals when ε = 5%, ε = 20%, and ε = 100% of FeMnCoCrNi (a1-c1), FeCuCoCrNi (a2-c2), and Cu (a3-c3) bicrystals when the grain boundary is parallel to the tensile direction

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