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
收藏
页码：954 / 956
页数：3
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