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

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arxiv 2104.02954 v1 pith:ICY2MWDM submitted 2021-04-07 cond-mat.mtrl-sci

Mingqing Liao , Yong Liu , Yi Wang , Fei Zhou , Nan Qu , Tianyi Han , Danni Yang , Zhonghong Lai
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Zi-Kui Liu Jingchuan Zhu
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classification cond-mat.mtrl-sci
keywords higher-ordereffectelastictoecsconstantsdiamondexperimentsthird-order
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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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