[SY-E4] Symposium E-4

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

^○Xingyu Gao^1,2, Fuyang Tian³, Yafan Zhao², Deye Lin², Haifeng Song^1,2 (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.