Accurate calculations of the high-pressure elastic constants based on the first-principles

doi:10.1088/1674-1056/24/8/086201

中国物理B ›› 2015, Vol. 24 ›› Issue (8): 86201-086201.doi: 10.1088/1674-1056/24/8/086201

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Accurate calculations of the high-pressure elastic constants based on the first-principles

王臣菊^a, 顾建兵^b, 邝小渝^{a c}, 杨向东^a

a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
b College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;
c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China

收稿日期:2014-12-14 修回日期:2015-02-26 出版日期:2015-08-05 发布日期:2015-08-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11274235), the Young Scientist Fund of the National Natural Science Foundation of China (Grant No. 11104190), and the Doctoral Education Fund of Education Ministry of China (Grant Nos. 20100181110086 and 20110181120112).

Accurate calculations of the high-pressure elastic constants based on the first-principles

Wang Chen-Ju (王臣菊)^a, Gu Jian-Bing (顾建兵)^b, Kuang Xiao-Yu (邝小渝)^{a c}, Yang Xiang-Dong (杨向东)^a

a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
b College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;
c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China

Received:2014-12-14 Revised:2015-02-26 Online:2015-08-05 Published:2015-08-05
Contact: Kuang Xiao-Yu E-mail:scu_kxy@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11274235), the Young Scientist Fund of the National Natural Science Foundation of China (Grant No. 11104190), and the Doctoral Education Fund of Education Ministry of China (Grant Nos. 20100181110086 and 20110181120112).

摘要/Abstract

摘要： The energy term corresponding to the first order of the strain in Taylor series expansion of the energy with respect to strain is always ignored when high-pressure elastic constants are calculated. Whether the modus operandi would affect the results of the high-pressure elastic constants is still unsolved. To clarify this query, we calculate the high-pressure elastic constants of tantalum and rhenium when the energy term mentioned above is considered and neglected, respectively. Results show that the neglect of the energy term corresponding to the first order of the strain indeed would influence the veracity of the high-pressure elastic constants, and this influence becomes larger with pressure increasing. Therefore, the energy term corresponding to the first-order of the strain should be considered when the high-pressure elastic constants are calculated.

关键词: accurate calculation, elastic constants, high-pressure, first-principles

Abstract: The energy term corresponding to the first order of the strain in Taylor series expansion of the energy with respect to strain is always ignored when high-pressure elastic constants are calculated. Whether the modus operandi would affect the results of the high-pressure elastic constants is still unsolved. To clarify this query, we calculate the high-pressure elastic constants of tantalum and rhenium when the energy term mentioned above is considered and neglected, respectively. Results show that the neglect of the energy term corresponding to the first order of the strain indeed would influence the veracity of the high-pressure elastic constants, and this influence becomes larger with pressure increasing. Therefore, the energy term corresponding to the first-order of the strain should be considered when the high-pressure elastic constants are calculated.

Key words: accurate calculation, elastic constants, high-pressure, first-principles

中图分类号: (Elasticity)

62.20.D-

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations)

王臣菊, 顾建兵, 邝小渝, 杨向东. Accurate calculations of the high-pressure elastic constants based on the first-principles[J]. 中国物理B, 2015, 24(8): 86201-086201.

Wang Chen-Ju (王臣菊), Gu Jian-Bing (顾建兵), Kuang Xiao-Yu (邝小渝), Yang Xiang-Dong (杨向东). Accurate calculations of the high-pressure elastic constants based on the first-principles[J]. Chin. Phys. B, 2015, 24(8): 86201-086201.

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Accurate calculations of the high-pressure elastic constants based on the first-principles

Accurate calculations of the high-pressure elastic constants based on the first-principles

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