Chemical bonding and elastic properties of Ti3AC2 phases (A = Si, Ge, and Sn): A first-principle study

被引：69

作者：

Bai, Yuelei ^{[1
]}

He, Xiaodong ^{[1
]}

Sun, Yue ^{[1
]}

Zhu, Chuncheng ^{[2
]}

Li, Mingwei ^{[3
]}

Shi, Liping ^{[1
]}

机构：

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

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

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

来源：

SOLID STATE SCIENCES | 2010年 / 12卷 / 07期

基金：

黑龙江省自然科学基金; 中国国家自然科学基金;

关键词：

Ti(3)AC(2) phases; First-principle; Elastic property; Bond stiffness; ELECTRONIC-STRUCTURE; MECHANICAL-PROPERTIES; NB; COMPRESSIBILITY; CARBIDE; TI3SIC2; TI3GEC2; SOLIDS; TI2ALC; ATOMS;

D O I：

10.1016/j.solidstatesciences.2010.03.007

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The chemical bonding and elastic properties as well as the effect of atomic radii for A element in the Ti(3)AC(2) phases (A = Si, Ge, and Sn) were studied by ab initio total energy calculations using plane-wave pseudopotential method based on DFT. The atomic radii of A element has a weak effect on the electronic structure. However, the bond stiffness was quantitatively examined, which shows that the bond stiffness is affected by the atomic radii of A element. The calculated results including lattice constants, internal coordinate, elastic modulus, sound velocity, and Debye temperature agree with experimental values very well. With the increase of atomic radii of A element from Si, Ge to Sn, the cohesive energy and elastic moduli as well as Debye temperature decrease, but the elastic anisotropy increases. This is related to the change of bond stiffness. It can be predicted that the fracture toughness of Ti3SnC2 would be comparable with that of Ti3SiC2 and Ti3GeC2. (C) 2010 Elsevier Masson SAS. All rights reserved.

引用

页码：1220 / 1225

页数：6

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