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

被引：0

作者：

王臣菊 ^{[1
]}

顾建兵 ^{[2
]}

邝小渝 ^{[1
,3
]}

杨向东 ^{[1
]}

机构：

[1] Institute of Atomic and Molecular Physics, Sichuan University

[2] College of Physical Science and Technology, Sichuan University

[3] International Centre for Materials Physics, Chinese Academy of Sciences

来源：

Chinese Physics B | 2015年 / 24卷 / 08期

关键词：

accurate calculation; elastic constants; high-pressure; first-principles;

D O I：

暂无

中图分类号：

O343 [弹性力学];

学科分类号：

080102 ;

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.

引用

页码：463 / 468

页数：6

共 9 条

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