First-principle study of structural and electronic properties of ternary layered Ta2AlC

被引：17

作者：

Qian, Xukun ^{[1
]}

Li, Yibin ^{[2
]}

He, Xiaodong ^{[2
]}

Fan, Haihong ^{[1
]}

Yun, Sining ^{[1
]}

机构：

[1] Xian Univ Architecture & Technol, Sch Mat Sci & Engn, Xian 710055, Peoples R China

[2] Harbin Inst Technol, Ctr Composite Mat & Struct, Harbin 150001, Peoples R China

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2011年 / 72卷 / 08期

基金：

美国国家科学基金会;

关键词：

Ceramics; Crystal structure; Electrical properties; TI2ALC; AL; MICROSTRUCTURE; SOLIDS; PHASES; CR; TI;

D O I：

10.1016/j.jpcs.2011.05.003

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structural and electronic properties of ternary layered Ta2AlC ceramics have been studied using the first-principle method based on the density-functional theory. We have obtained the equilibrium lattice parameters and the equilibrium atomic positions in the unit cell. The equilibrium lattice parameters are computed to be a = b = 3.15 angstrom and c = 13.95 angstrom. The internal coordinates of Ta are determined to be (1/3, 2/3, 0.092). The band structure and density of states reveal that Ta2AlC is an electronic conductor. The charge density distribution shows that the Ta and C atoms form a strong Ta-C-Ta covalently bonded chain. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：954 / 956

页数：3

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