Arithmetic extraction of elastic constants of cubic crystals from first-principles calculations of stress

Wei Liu,Xuebang Wu,Xiangyan Li,C.S. Liu, Q.F. Fang,Jun-Ling Chen,Guang-Nan Luo,Zhiguang Wang

Computational Materials Science（2015）

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摘要

•Equations of error transfer from lattice-constant deviation are presented.•An accurate arithmetic scheme based on stress calculations is introduced.•Elastic constants of 20 Fe-base binary alloys are compared with other results.

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关键词

First-principles,Elastic constants,Fe-base binary alloys

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