Ab initio study of phase equilibria in TiC(x).

作者信息

Korzhavyi P A, Pourovskii L V, Hugosson H W, Ruban A V, Johansson B

机构信息

Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden.

出版信息

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

DOI:10.1103/PhysRevLett.88.015505

PMID:11800964

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.

摘要