Ab initio study of phase equilibria in TiC(x)

Phys Rev Lett. 2002 Jan 7;88(1):015505. doi: 10.1103/PhysRevLett.88.015505. Epub 2001 Dec 18.

Abstract

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.