Selection of strain and fitting schemes for calculating higher-order elastic constants

Danni Yang; Fei Zhou; Jingchuan Zhu; Mingqing Liao; Nan Qu; Tianyi Han; Yong Liu; Zhonghong Lai; Zi-Kui Liu

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arxiv 2009.09963 v1 pith:73PTKEKO submitted 2020-09-21 cond-mat.mtrl-sci

Selection of strain and fitting schemes for calculating higher-order elastic constants

Mingqing Liao , Yong Liu , Fei Zhou , Tianyi Han , Danni Yang , Nan Qu , Zhonghong Lai , Zi-Kui Liu

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Jingchuan Zhu

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classification cond-mat.mtrl-sci

keywords constantselastichigher-orderstraintoecsdiamondexperimentsfitting

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Criteria of selecting strain and fitting schemes are proposed for the calculation of higher-order elastic constants more efficiently, robustly and accurately. As demonstrated by the third-order elastic constants (TOECs) of diamond, the proposed method is 3-5 times faster than existing methods, and the range of strain for getting correct TOECs is expanded. In addition, our result provides an evidence for the inaccuracy of some previous experiments caused by higher-order effect, and the difference among experiments and several different theoretical methods is resolved. Finally, we give the recommend TOECs values for diamond.

Selection of strain and fitting schemes for calculating higher-order elastic constants

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