Ab initio dynamical stability of tungsten at high pressures and high temperatures

被引：11

作者：

Zhang, Huai-Yong ^{[1
,2
]}

Niu, Zhen-Wei ^{[3
]}

Cai, Ling-Cang ^{[1
]}

Chen, Xiang-Rong ^{[2
]}

Xi, Feng ^{[1
]}

机构：

[1] China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys, Mianyang 621900, Peoples R China

[2] Sichuan Univ, Inst Atom & Mol Phys, Coll Phys Sci & Technol, Chengdu 610065, Sichuan, Peoples R China

[3] Southwest Univ Sci & Technol, Lab Extreme Condit Matter Properties, Mianyang 621010, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 144卷

关键词：

Tungsten; Lattice dynamics; Phonon-phonon interactions; SHOCK COMPRESSION; MOLYBDENUM; VELOCITIES; GRADIENT; TA; MO;

D O I：

10.1016/j.commatsci.2017.11.041

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Considering the phonon-phonon interactions, the temperature-dependent phonon dispersion curves of bcc and fcc Ware derived at high pressures. Both the fcc and bcc phases are dynamically stable in a wide range of pressures and temperatures. The bcc-fcc phase boundary is obtained by comparing the Gibbs free energy in their dynamically stable regions and the bcc-fcc phase boundary is located above 1200 GPa in the temperature range 300-8000 K. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：32 / 35

页数：4

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