Papers › Investigating elastic constants across diverse strain-matrix sets
Investigating elastic constants across diverse strain-matrix sets
Zhong-Li Liu, Ya-Dong Wei, Xiao-Dong Xu, Wei-Qi Li, Gang Lv, Jian-Qun Yang, Xing-Ji Li, Chinedu E. Ekuma
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Elastic constants and mechanical properties play a pivotal role across multiple disciplines and engineering applications. We introduced the optimized high-efficient strain-matrix set (OHESS) that determines the second-order elastic constants of materials using the stress-strain method. Herein, we systematically investigate the computational efficiency of OHESS across a broad range of crystal systems and compare it with other notable stress-strain approaches, such as the single-element strain-matrix sets and the universal linear-independent coupling strains. Notably, our data affirm the superior efficacy of OHESS among the strain-matrix sets under consideration. We believe OHESS will markedly improve computational efficiency in determining the elastic constants and mechanical properties, becoming an indispensable tool for material research, design, and high-throughput screening.
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