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

被引：9
作者：
Liao, Mingqing [1 ,2 ]
Liu, Yong [1 ,3 ]
Wang, Yi [2 ]
Zhou, Fei [1 ,4 ]
Qu, Nan [1 ]
Han, Tianyi [1 ]
Yang, Danni [1 ]
Lai, Zhonghong [1 ,5 ]
Liu, Zi-Kui [2 ]
Zhu, Jingchuan [1 ,3 ]
机构：
[1] Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Heilongjiang, Peoples R China
[2] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA
[3] Harbin Inst Technol, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Heilongjiang, Peoples R China
[4] Harbin Inst Technol, Sch Chem & Chem Engn, MIIT Key Lab Crit Mat Technol New Energy Convers, Harbin 150001, Heilongjiang, Peoples R China
[5] Harbin Inst Technol, Ctr Anal Measurement & Comp, Harbin 150001, Heilongjiang, Peoples R China
来源：
DIAMOND AND RELATED MATERIALS | 2021年 / 117卷
基金：
中国博士后科学基金;
关键词：
Diamond; Third-order elastic constants; Higher-order effect; First principles;
D O I：
10.1016/j.diamond.2021.108490
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this letter, we investigated 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, and the errors are about 28% (C111), 43% (C112), 121% (C123), 486% (C144), 56% (C155) and 75% (C456). By taking the higher-order elastic response (up to fifth order) into consideration, the convergence of TOECs against maximum strain gets improved significantly and we resolve the discrepancy of several different theoretical methods and experiments.
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页数：6
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