In this letter, we study the higher-order effect on the third-order elastic constants (TOECs) of diamond using longitudinal stress-uniaxial strain (LSUS) approach based on density functional theory. The result shows that the higher-order effect on TOECs is not negligible in the shock wave experiments and similar calculations. By taking the higher-order elastic response (up to fifth order) into consideration, the convergence of TOECs against maximum stain gets improved significantly and resolves the discrepancy of several different theoretical methods and experiments.
@article{arxiv.2104.02954,
title = {Revisiting the third-order elastic constants of diamond: the higher-order effect},
author = {Mingqing Liao and Yong Liu and Yi Wang and Fei Zhou and Nan Qu and Tianyi Han and Danni Yang and Zhonghong Lai and Zi-Kui Liu and Jingchuan Zhu},
journal= {arXiv preprint arXiv:2104.02954},
year = {2021}
}