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arXiv · 2104.02954

Revisiting the third-order elastic constants of diamond: the higher-order effect

Mingqing Liao·Yong Liu·Yi Wang·Fei Zhou·Nan Qu·Tianyi Han·Danni Yang·Zhonghong Lai·Zi-Kui Liu·Jingchuan Zhu
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Abstract

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.

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Mingqing Liao, Yong Liu, Yi Wang, Fei Zhou, Nan Qu, Tianyi Han, Danni Yang, Zhonghong Lai, Zi-Kui Liu, Jingchuan Zhu. 2021-04-07. Revisiting the third-order elastic constants of diamond: the higher-order effect. https://doi.org/10.1016/j.diamond.2021.108490

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