Thermodynamic and Mechanical Stabilities of Tantalum Nitride

被引：71

作者：

Jiang, Chao ^{[1
]}

Lin, Zhijun ^{[2
]}

Zhao, Yusheng ^{[2
]}

机构：

[1] Los Alamos Natl Lab, Struct Property Relat Grp MST 8, Los Alamos, NM 87545 USA

[2] Los Alamos Natl Lab, Manuel Lujan Jr Neutron Scattering Ctr, Los Alamos, NM 87545 USA

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 103卷 / 18期

关键词：

HIGH-PRESSURE SYNTHESIS;

D O I：

10.1103/PhysRevLett.103.185501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We perform first-principles density functional calculations on a newly discovered tantalum nitride with an orthorhombic U2S3 structure to assess its thermodynamic and mechanical stabilities. Our random search unveils a tetragonal Ta2N3 structure that is energetically more favorable than an orthorhombic Ta2N3 at zero pressure. We predict that the tetragonal Ta2N3 transforms into the orthorhombic phase above a relatively low pressure of 7.7 GPa. Single-crystal elastic constant calculations reveal that orthorhombic Ta2N3 is mechanically unstable because of a negative c(66). Our calculations suggest that minor oxygen substitution for nitrogen plays an important role in stabilizing the orthorhombic Ta2N3 structure.

引用

页数：4

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