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

doi:10.1016/j.diamond.2021.108490

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^*

^*Corresponding author for this work

School of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

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.

Original language	English
Article number	108490
Journal	Diamond and Related Materials
Volume	117
DOIs	https://doi.org/10.1016/j.diamond.2021.108490
State	Published - Aug 2021

Keywords

Diamond
First principles
Higher-order effect
Third-order elastic constants

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10.1016/j.diamond.2021.108490

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title = "Revisiting the third-order elastic constants of diamond: The higher-order effect",

abstract = "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.",

keywords = "Diamond, First principles, Higher-order effect, Third-order elastic constants",

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 Liu, \{Zi Kui\} and Jingchuan Zhu",

note = "Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",

year = "2021",

month = aug,

doi = "10.1016/j.diamond.2021.108490",

language = "英语",

volume = "117",

journal = "Diamond and Related Materials",

issn = "0925-9635",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Revisiting the third-order elastic constants of diamond

T2 - The higher-order effect

AU - Liao, Mingqing

AU - Liu, Yong

AU - Wang, Yi

AU - Zhou, Fei

AU - Qu, Nan

AU - Han, Tianyi

AU - Yang, Danni

AU - Lai, Zhonghong

AU - Liu, Zi Kui

AU - Zhu, Jingchuan

PY - 2021/8

Y1 - 2021/8

N2 - 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.

AB - 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.

KW - Diamond

KW - First principles

KW - Higher-order effect

KW - Third-order elastic constants

UR - https://www.scopus.com/pages/publications/85107678977

U2 - 10.1016/j.diamond.2021.108490

DO - 10.1016/j.diamond.2021.108490

M3 - 文章

AN - SCOPUS:85107678977

SN - 0925-9635

VL - 117

JO - Diamond and Related Materials

JF - Diamond and Related Materials

M1 - 108490

ER -

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

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Keywords

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