First-principles investigations on elastic properties of α- and β-Ta4AlC3

被引：27

作者：

Deng, X. H. ^{[1
]}

Fan, B. B. ^{[2
,3
,4
]}

Lu, W. ^{[5
]}

机构：

[1] Hengyang Normal Univ, Dept Phys & Elect Informat Sci, Hengyang 421008, Peoples R China

[2] City Univ Hong Kong, COSDAF, Hong Kong, Hong Kong, Peoples R China

[3] City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China

[4] Zhengzhou Univ, Sch Mat Sci & Engn, Zhengzhou, Henan, Peoples R China

[5] Hong Kong Polytech Univ, Dept Appl Phys, Kowloon, Hong Kong, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 11-12期

关键词：

Equation of state; Elastic constants; Elastic wave velocity; Debye temperature; ELECTRONIC-STRUCTURE; BONDING PROPERTIES; POLYMORPHISM; CONSTANTS; TI3SIC2; PHASES;

D O I：

10.1016/j.ssc.2008.12.041

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The plane-wave pseuclopotential method in the frame of density functional theory (DFT) is adopted to investigate equation of state (EOS), equilibrium structure and elastic constants of alpha- and beta-Ta4AlC3. The calculated structure parameters are in good agreement with the available experimental and theoretical data. Five independent elastic constants of both structures are calculated. Mechanical anisotropy, Elastic wave velocity and Debye temperature for both structures are finally obtained. Crown Copyright (C) 2009 Published by Elsevier Ltd. All rights reserved.

引用

页码：441 / 444

页数：4

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