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

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成果类型：

期刊论文

作者：

Deng, X. H.*;Fan, B. B.;Lu, W.

通讯作者：

Deng, X. H.

作者机构：

[Deng, X. H.] Hengyang Normal Univ, Dept Phys & Elect Informat Sci, Hengyang 421008, Peoples R China.

[Fan, B. B.] City Univ Hong Kong, COSDAF, Hong Kong, Hong Kong, Peoples R China.

[Fan, B. B.] City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China.

[Fan, B. B.] Zhengzhou Univ, Sch Mat Sci & Engn, Zhengzhou, Henan, Peoples R China.

[Lu, W.] Hong Kong Polytech Univ, Dept Appl Phys, Kowloon, Hong Kong, Peoples R China.

通讯机构：

[Deng, X. H.] H

Hengyang Normal Univ, Dept Phys & Elect Informat Sci, Hengyang 421008, Peoples R China.

语种：

英文

关键词：

D. Debye temperature;D. Elastic constants;D. Elastic wave velocity;D. Equation of state

期刊：

Solid State Communications

ISSN：

0038-1098

年：

2009

卷：

149

期：

11-12

页码：

441-444

DOI：

10.1016/j.ssc.2008.12.041

机构署名：

本校为第一且通讯机构

院系归属：

物理与电子工程学院

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 Copyri...

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