AB INITIO CALCULATION OF CHARACTERISTICS OF A HCP-Ti-C SYSTEM IN α-TITANIUM

被引：2
|
作者：
Lipnitskii, A. G. [1 ]
Aksenov, D. A. [1 ]
Kolobov, Yu. R. [1 ]
机构：
[1] Belgorod State Univ, Belgorod, Russia
来源：
RUSSIAN PHYSICS JOURNAL | 2009年 / 52卷 / 10期
关键词：
titanium; carbon; simulation;
D O I：
10.1007/s11182-010-9337-x
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The relative energies of possible phases in a Ti-C system in the hcp-lattice of titanium are calculated. A probability of formation of a more energetically favorable structure is shown than that of NaCl, which is well-known from the phase diagram of Ti-C. The results of calculations of lattice parameters, elasticity moduli, and charge density distribution in the predicted phase are presented. The relationship between the atomic structure peculiarities and the chemical bonding type in this phase is discussed.
引用
收藏
页码：1047 / 1051
页数：5
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