First-principles study of polymorphism in Ta4AlC3

被引：31

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：

SOLID STATE COMMUNICATIONS | 2008年 / 145卷 / 9-10期

关键词：

crystal structure; electronic band structure;

D O I：

10.1016/j.ssc.2007.12.018

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structure and phase stability of Ta4AlC3 with alpha and beta polymorphs are studied by first-principles calculations. The calculated formation energies are -0.649 and -0.576 eV/atom for the alpha and beta polymorphs respectively, which means that both of them are thermodynamically stable phases. The total energy of alpha-Ta4AlC3 is about 0.0866 Ry lower than that of beta-Ta4AlC3, indicating that the alpha polymorph is more stable. The strong hybridization between Ta1 5d and C1 2p, Ta2 5d and Al 3p in alpha-Ta4AlC3 results in strong interactions between Ta1-C1 and Ta2-Al atoms, which stabilizes the alpha polymorph of Ta4AlC3. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：461 / 464

页数：4

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