Atomistic simulations of martensitic transformation processes for metastable FeMnCoCr high-entropy alloy

P Wang and YC Lin and Y Cao and HR Zhao and QQ Li and HT Wang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 66, 998-1006 (2023).

DOI: 10.1007/s11431-022-2146-9

Non-equiatomic FeMnCoCr high-entropy alloy (HEA), which exhibits a great potential to break the strength-ductility trade-off relationship, has drawn abundant attention from researchers in experiments. However, atomic simulations of such excellent alloys are limited due to the lack of proper interatomic potentials. In this work, the complete martensitic transformation of non-equiatomic HEA is reproduced via atomic simulations with a novel interatomic potential under EAM framework. The physical parameters of interatomic potential agree well with experimental measurements and first-principles calculations. According to the atomic simulation results of poly-crystalline under tension and compression, two basic transition models of TRIP-DP-HEA for martensitic transformation are revealed, i.e., the overlapping of intrinsic stacking faults or the growth of hcp laminates simultaneously. Moreover, the pathway for martensitic transformation is elucidated with the gliding of Shockley partial dislocations of 1/6 <112> burgers vectors.

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