Authors：Peijun Yu, Jun-Ping Du, Shuhei Shinzato, Fan-Shun Meng, Shihao Zhang, Heting Liao, Yangen Li, Shigenobu Ogata

Affiliation：Graduate School of Engineering Science, Osaka university

Abstract：To investigate the comprehensive deformation mechanism in chemically ordered high-entropy alloy (HEA) controlled by the theory of multi-layer history-dependent generalized stacking fault energies. We have done following work for this study:
1. Construction of database for neural network interatomic potential (NNIP) using density functional theory (DFT) calculations.
2. Use molecular statics (MS) simulations to determine the various generalized stacking fault energies with history-dependence theory in chemically ordered high-entropy alloys.
3. Use kinetic Monte Carlo (kMC) method to simulate the microstructure evolution based on the nucleation theory and the history-dependent generalized stacking fault energy theory.
We found that the multiple-time slipping induces chemical short-range order (CSRO) collapse, leading to local shear softening owing to the history dependence of GSFE. By kMC simulations, we proposed a laminated microstructure evolution that involves twinning and hcp phase transformation which can be controlled by the chemical order of such alloy.

 

Publication related to your research
（Journal paper）

• Peijun Yu, Jun-Ping Du, Shuhei Shinzato, Fan-Shun Meng, Shigenobu Ogata, “Theory of history dependent multi-layer generalized stacking fault energy–A modeling of the micro-substructure evolution kinetics in chemically ordered medium-entropy-alloys”, Acta Materialia, 224 (2022), 117504-1-12.