First-principles study on electronic structure and elastic properties of Ti2SC

被引：39

作者：

Du, Y. L. ^{[1
,2
]}

Sun, Z. M. ^{[1
]}

Hashimoto, H. ^{[1
]}

Tian, W. B. ^{[1
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Mat Res Inst Sustainable Dev, Nagoya, Aichi 4638560, Japan

[2] Nanjing Univ Sci & Technol, Dept Mat Sci & Engn, Nanjing 210094, Peoples R China

来源：

PHYSICS LETTERS A | 2008年 / 372卷 / 31期

关键词：

D O I：

10.1016/j.physleta.2008.05.079

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have performed first-principles study on electronic structure and elastic properties of Ti2SC. The absence of band gap at the Fermi level and the finite value of the density of states at the Fermi energy reveal the metallic behavior of this compound. The five independent elastic constants were derived and the bulk modulus, Young's modulus, shear modulus, and Poisson's ratio were determined. The high bulk modulus and hardness was found to be originated from the strong Ti 3d-S 2p hybridization. Such strong M-A bonding is unusual in the MAX phases studied so far. Ti2SC is elastically stable and exhibits highly elastic isotropy. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：5220 / 5223

页数：4

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