First-principles calculations of elastic, phonon and thermodynamic properties of W

被引：13

作者：

Guo, Zhi-Cheng ^{[1
]}

Luo, Fen ^{[1
]}

Zhang, Xiu-Lu ^{[1
,2
]}

Yuan, Chang-Ying ^{[1
]}

Liu, Cheng-An ^{[1
]}

Cai, Ling-Cang ^{[2
]}

机构：

[1] Southwest Univ Sci & Technol, Lab Extreme Condit Matter Properties, Mianyang, Peoples R China

[2] China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys Res, Mianyang, Peoples R China

来源：

MOLECULAR PHYSICS | 2016年 / 114卷 / 23期

基金：

中国国家自然科学基金;

关键词：

Elastic properties; thermodynamic properties; density functional theory; EQUATION-OF-STATE; TUNGSTEN; MO; COMPRESSION; TRANSITION; MODULI; TA; CR;

D O I：

10.1080/00268976.2016.1234653

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigate the elastic properties, lattice dynamical, thermal equation of state and thermodynamic properties of bcc phase W under high pressure using density functional theory. The calculated high-pressure elastic constants of bcc phase W agree well with experimental and theoretical data. Under compression, the phonon dispersion curves of bcc phase W do not show any anomaly or instability. Our calculated zero-pressure phonon dispersion curves are in excellent agreement with experiments. Within the quasiharmonic approximation, we predict the thermal equation of state and other properties including the thermal expansion coefficient, adiabatic bulk modulus, specific heat at constant volume and entropy. [GRAPHICS] .

引用

页码：3430 / 3436

页数：7

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