Ab initio study of phase equilibria in TiCx -: art. no. 015505

被引：61
|
作者：
Korzhavyi, PA [1 ]
Pourovskii, LV
Hugosson, HW
Ruban, AV
Johansson, B
机构：
[1] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
[2] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden
[3] Tech Univ Denmark, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark
[4] Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark
来源：
PHYSICAL REVIEW LETTERS | 2002年 / 88卷 / 01期
关键词：
D O I：
10.1103/PhysRevLett.88.015505
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The phase diagram for the vacancy-ordered structures in the substoichiometric TiCx (x = 0.5-1.0) has been established from Monte Carlo simulations with the long-range pair and multisite effective interactions obtained from ab initio calculations. Three ordered superstructures of vacancies (Ti2C, Ti3C2, and Ti6C5) are found to be ground state configurations. Their stability has been verified by full-potential total energy calculations of the fully relaxed structures.
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页数：4
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