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.
@article{arxiv.2002.00005,
title = {Investigating elastic constants across diverse strain-matrix sets},
author = {Zhong-Li Liu and Ya-Dong Wei and Xiao-Dong Xu and Wei-Qi Li and Gang Lv and Jian-Qun Yang and Xing-Ji Li and Chinedu E. Ekuma},
journal= {arXiv preprint arXiv:2002.00005},
year = {2023}
}