Theoretical study of elastic and thermodynamic properties of η-Ta2N3

被引：3

作者：

Zhang, Ji-Dong ^{[1
]}

Wang, Hai-Feng ^{[2
]}

Huang, Xiao-Yu ^{[3
]}

机构：

[1] Yili Normal Univ, Xinjiang Lab Phase Transit & Microstruct Condense, Yining 835000, Peoples R China

[2] Shihezi Univ, Dept Phys, Coll Sci, Shihezi 832003, Peoples R China

[3] Nanyang Normal Univ, Phys & Elect Engn Coll, Nanyang 473061, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 79卷

基金：

中国国家自然科学基金;

关键词：

eta-Ta2N3; First-principles calculation; Elastic property; Thermodynamic properties; PRESSURE; NITRIDE; WAVE;

D O I：

10.1016/j.commatsci.2013.07.045

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a detailed theoretical study of the elastic properties of eta-Ta2N3 under pressure ranging from 0 GPa to 80 GPa by plane-wave pseudopotential density functional theory with the generalized gradient approximation in this paper. The results show that eta-Ta2N3 is mechanically unstable at ambient conditions because of a negative C66, and it will be stable when the pressure is up to 10.7 GPa. The thermodynamic properties of eta-Ta2N3 are also investigated through quasi-harmonic Debye model in a pressure range of 0-80 GPa and a temperature range of 0-1500 K. The Debye temperature, heat capacity and thermal expansion with pressure and temperature are successfully obtained and discussed. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：698 / 702

页数：5

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