Ab initio study of phase equilibria in TiC(x).
The phase diagram for the vacancy-ordered structures in the substoichiometric TiC(x) (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 (Ti(2)C, Ti(3)C(2), and Ti(6)C(5)) are found to be ground state configurations. Their stability has been verified by full-potential total energy calculations of the fully relaxed structures.
Korzhavyi
P A
PA
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Pourovskii
L V
LV
Hugosson
H W
HW
Ruban
A V
AV
Johansson
B
B