The 9th International Conference on Multiscale Materials Modeling

講演情報

Symposium

E. Deformation and Fracture Mechanism of Materials

[SY-E4] Symposium E-4

2018年10月30日(火) 11:15 〜 12:30 Room2

Chairs: Haifeng Song(Institute of Applied Physics and Computational Mathematics, China), Chenghua Sun(Swinburne University of Technology, Australia)

[SY-E4] A solid-solution structure model for multi-component alloys

Xingyu Gao1,2, Fuyang Tian3, Yafan Zhao2, Deye Lin2, Haifeng Song1,2 (1.Institute of Applied Physics and Computational Mathematics, China, 2.CAEP Software Center for High Performance Numerical Simulation, China, 3.University of Science and Technology, China)

First-principles calculations have been widely used to predict and design the properties of metallic alloys. However, it is still a challenge to generate ab initio suitable structure for multi-component random alloys in a finite supercell. In this talk, we propose a novel solid-solution structure model to mimic the similar local atomic environment (SLAE) of the random alloys. In the SLAE model, local solid-solution environment such as the random disorder, partial disorder, and short-range order can be calibrated via the standard deviation of the pair distribution function and three-body correlation function. Taking the typical high-entropy alloy CoCrFeMnNi, medium-entropy alloy CoCrNi, and continued solid-solution binary alloy TaW as test cases, we evalueate the SLAE models by comparing between the ab initio predicted phase stability and some available experiments.