• 论文 •

### 固溶合金第一性原理计算方法初探

1. 1. 清华大学数学科学系, 北京 100084;
2. 北京科技大学应用物理研究所, 北京 100083;
3. 计算物理重点实验室, 北京应用物理与计算数学研究所, 北京 100088
• 收稿日期:2020-10-10 发布日期:2021-03-18
• 通讯作者: 高兴誉,gao_xingyu@iapcm.ac.cn.
• 基金资助:
国防基础科研核科学挑战专题（TZ2018002）、计算物理重点实验室基金和自然科学基金（11701037、11871297）资助.

Xu Limin, Yang Zhen, Fang Jun, Gao Xingyu, Song Haifeng. A PRIMARY STUDY ON THE FIRST-PRINCIPLES CALCULATION METHOD FOR SOLID SOLUTION ALLOY[J]. Journal on Numerica Methods and Computer Applications, 2021, 42(1): 18-32.

### A PRIMARY STUDY ON THE FIRST-PRINCIPLES CALCULATION METHOD FOR SOLID SOLUTION ALLOY

Xu Limin1, Yang Zhen2, Fang Jun3, Gao Xingyu3, Song Haifeng3

1. 1. Department of Mathematical Sciences, Tsinghua University, Beijing 100084, China;
2. Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China;
3. Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
• Received:2020-10-10 Published:2021-03-18

First-principles calculations of solid solution alloy play an important role in property study and optimal design of new alloys. The solid solution alloy is in chemical disorder with translation symmetry broken, which raises difficulty in using directly conventional firstprinciples approaches. In this paper, we discuss two first-principles methods for the solid solution alloy with given concentration. The first is the coherent potential approximation (CPA). We derive the self-consistent equation of CPA, and revisit the computational scheme for the Green function of the single impurity system. The second method is based on the supercell modeling. We introduce the mathematical model of the similar atomic environment (SAE) and the unified description of chemical disorder with short-range order. And we prove the relationship between the optimal solutions of two modeling methods. Combined with first-principles calculations and thermodynamic models, we apply the two methods to predict the lattice structures of U-Nb alloys with varying concentration and thermodynamic properties of one typical Mg-Al alloy, which is verified by comparing with the experiment results.

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