An ab initio study of the electronic structure and elastic properties of the newly discovered ternary carbide Ti4GaC3

被引：33

作者：

Bai, Yuelei ^{[1
]}

He, Xiaodong ^{[1
]}

Li, Yibin ^{[1
]}

Zhu, Chuncheng ^{[2
]}

Li, Mingwei ^{[3
]}

机构：

[1] Harbin Inst Technol, Ctr Composite Mat & Struct, Harbin 150080, Peoples R China

[2] Harbin Normal Univ, Harbin 150000, Peoples R China

[3] Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 47-48期

基金：

黑龙江省自然科学基金;

关键词：

Ti4GaC3; First-principle; Electronic structure; Elastic properties; MECHANICAL-PROPERTIES; CRYSTAL-GROWTH; MAX-PHASES; THIN-FILMS; TA4ALC3; NB4ALC3; 1ST-PRINCIPLES; POLYMORPHISM; TI3SIC2; TI2ALC;

D O I：

10.1016/j.ssc.2009.09.024

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structure and elastic properties of the newly discovered ternary layered carbide Ti4GaC3 were investigated by means of the first-principle plane-wave pseudopotential total energy calculation method based on density functional theory. The computed results, including lattice constants and internal coordinates, are in good agreement with experimental values. The elastic moduli of ideal polycrystalline Ti4GaC3 were predicted from the individual elastic constants by Voigt approximation. The band structure shows that the electrical conductivity is metallic and anisotropic, with a high density of states at the Fermi energy. The elastic properties are anisotropic, related to the Ti-Ga bonds being relatively weaker than the Ti-C bonds. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：2156 / 2159

页数：4