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.

引用

页数：4

共 50 条

[11] Ab initio study of the β-tin→Imma→sh phase transitions in silicon and germanium -: art. no. 134112
Gaál-Nagy, K
Pavone, P
Strauch, D
PHYSICAL REVIEW B, 2004, 69 (13) : 134112 - 1
[12] Ab initio study of anthracene under high pressure -: art. no. 184105
Hummer, K
Puschnig, P
Ambrosch-Draxl, C
PHYSICAL REVIEW B, 2003, 67 (18)
[13] Ab initio study of the optical properties of shocked LiF -: art. no. 155122
Clérouin, J
Laudernet, Y
Recoules, V
Mazevet, S
PHYSICAL REVIEW B, 2005, 72 (15):
[14] Ab initio study of symmetric tilt boundaries in ZnO -: art. no. 045410
Oba, F
Nishitani, SR
Adachi, H
Tanaka, I
Kohyama, M
Tanaka, S
PHYSICAL REVIEW B, 2001, 63 (04)
[15] Ab initio study of small acetonitrile cluster anions -: art. no. 244307
Takayanagi, T
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (24):
[16] An ab initio study of tunneling splittings in the water trimer -: art. no. 044302
Takahashi, M
Watanabe, Y
Taketsugu, T
Wales, DJ
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (04):
[17] Ab initio study of the hygroscopic properties of borate crystals -: art. no. 233104
Lin, ZH
Xu, LF
Li, RK
Wang, ZZ
Chen, CT
Lee, MH
Wang, EG
Wang, DS
PHYSICAL REVIEW B, 2004, 70 (23) : 1 - 4
[18] Damping of spin dynamics in nanostructures:: An ab initio study -: art. no. 064450
Steiauf, D
Fähnle, M
PHYSICAL REVIEW B, 2005, 72 (06):
[19] Ab initio study of transport parameters in polymer crystals -: art. no. 205205
Ferretti, A
Ruini, A
Bussi, G
Molinari, E
Caldas, MJ
PHYSICAL REVIEW B, 2004, 69 (20) : 205205 - 1
[20] Ab initio study of benzene adsorption on carbon nanotubes -: art. no. 165421
Tournus, F
Charlier, JC
PHYSICAL REVIEW B, 2005, 71 (16):

← 1 2 3 4 5 →