First-Principle Calculations of Hardness and Melting Point of Mo2C

被引：0
|
作者：
Wang, X. R. [1 ]
Yan, M. F. [1 ]
Chen, H. T. [1 ]
机构：
[1] Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China
来源：
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY | 2009年 / 25卷 / 03期
关键词：
First-principle; Mo2C; Hardness; Melting point; Density of states; ELASTIC-CONSTANTS; POPULATION ANALYSIS; CARBIDES; BULK;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
This paper has constructed two kinds of atomic and electronic models for hexagonal beta-Mo2C and orthorhombic alpha-Mo2C. The optimized lattice parameters, elastic constant matrixes and overlap population for Mo2C crystal cells have been obtained to realize the characterization of the hardness and melting point of the two structures by the first-principles plane wave pseudo potential method based on the density functional theory. The results reveal that the calculated lattice parameters of the Mo2C crystal cells agree with the experimental and other calculated data. The calculated melting point/hardness are 2715 K/11.38 GPa for beta-Mo2C and 2699 K/10.57 similar to 12.67 GPa for alpha-Mo2C, respectively. The calculated results from the density of states (DOS) demonstrate that the hybridization effect between Mo-3d and C-2p states in alpha-Mo2C crystal cell is much stronger than that in beta-Mo2C one.
引用
收藏
页码：419 / 422
页数：4
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