Elastic properties of 5d transition-metal carbides: An ab initio study

被引：2

作者：

Mex, L. ^{[1
]}

Aguayo, A. ^{[2
]}

Murrieta, G. ^{[2
]}

机构：

[1] Univ Autynoma Yucatan, Fac Ingn, Merida, Yucatan, Mexico

[2] Univ Autynoma Yucatan, Fac Matemat, Merida 97110, Yucatan, Mexico

来源：

CONDENSED MATTER PHYSICS | 2015年 / 18卷 / 03期

关键词：

first-principles calculation; elastic constants; hard material; transition metals; HIGH-PRESSURE; CRYSTAL; PLATINUM; NITRIDES; STRAIN; NB; ZR; TA; TI; HF;

D O I：

10.5488/CMP.18.33801

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have systematically studied the mechanical stability of group V transition metal carbides TMC2 (TM = Hf, Ta, W, Re, Os, Ir, Pt, and Au) in the pyrite and fluorite phase, by calculating their elastic constants within the density functional theory scheme. It was found that all but ReC2 and OsC2 are stable in pyrite phase. On the other hand, all metal carbides studied were unstable in the fluorite phase.

引用

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