Ab initio study of the bonding and elastic properties of Ti2CdC

被引：37

作者：

Bai, Yuelei ^{[1
]}

He, Xiaodong ^{[1
]}

Li, Mingwei ^{[2
]}

Sun, Yue ^{[1
]}

Zhu, Chuncheng ^{[3
]}

Li, Yibin ^{[1
]}

机构：

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

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

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

来源：

SOLID STATE SCIENCES | 2010年 / 12卷 / 01期

关键词：

Ti2CdC; Elastic property; Electrical friction; First-principle calculation; SELECT MAX PHASES; TRIBOLOGICAL BEHAVIOR; SOLIDS; TI2ALC; CR; TI;

D O I：

10.1016/j.solidstatesciences.2009.10.019

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 of Ti2CdC were investigated by means of a first-principles pseudopotential total energy method. The calculated results for the lattice constants and internal coordinate agree with experimental values very well. Ti2CdC is conducting, and the Cd-d states have little effect on the chemical bonding. The elastic properties were estimated from the individual elastic constants by Voigt approximation. The calculated shear-modulus of Ti2CdC, 70 GPa, is the lowest value among all MAX phases. The lower shear-modulus and shear-modulus-to-bulk-modulus ratio are related to the weaker Ti-Cd bond, which indicates the lower coefficient of friction. This suggests that Ti2CdC would be a potential electrical frictional material. (C) 2009 Elsevier Masson SAS. All rights reserved.

引用

页码：144 / 147

页数：4

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