FP-LAPW calculations of structural and elastic properties of tantalum under high pressure

被引：5

作者：

Liu, Zhong-Li ^{[1
]}

Li, Xiao-Feng ^{[1
]}

Cai, Ling-Cang ^{[2
]}

Jing, Fu-Qian ^{[2
]}

机构：

[1] Luoyang Normal Univ, Coll Phys & Elect Informat, Luoyang 471022, Peoples R China

[2] Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Sichuan, Peoples R China

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2011年 / 248卷 / 01期

基金：

中国国家自然科学基金;

关键词：

elastic constants; elastic properties; high-pressure effects; numerical calculations; EQUATION-OF-STATE; TRANSITION-METALS; TUNGSTEN ALLOYS; TA; CONSTANTS; BCC; MO; AL; DERIVATIVES; CRYSTALS;

D O I：

10.1002/pssb.201046125

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have revisited and refined the high-pressure elastic properties of body-centered-cubic Ta using the accurate all-electron full potential linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT). Based on the total energy calculations, we first deduced the accurate static equation of state (EOS) of Ta. Then we derived the elastic constants, C-11, C-12, and C-44 under pressure up to 500 GPa using the pressure-correction method which corrected the previous method theoretically, and the calculated elastic constants agree well with experiment under high pressure. From the accurately determined elastic constants, we also discussed the elastic anisotropy and the sound velocities of Ta at high pressure. The predicted Debye temperature at 0 GPa and 0 K is in good agreement with experiment, and the Debye temperature increases monotonously as pressure increases. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：175 / 180

页数：6

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