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Phys. Rev. Lett. 88, 015505 (2001) [4 pages]

Ab Initio Study of Phase Equilibria in TiCx

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P. A. Korzhavyi1, L. V. Pourovskii2, H. W. Hugosson2, A. V. Ruban3, and B. Johansson1,2
1Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden
2Condensed Matter Theory Group, Department of Physics, Uppsala University, SE-751 21 Uppsala, Sweden
3Center for Atomic-Scale Materials Physics and Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

Received 29 January 2001; revised 24 August 2001; published 18 December 2001

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.

© 2002 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.88.015505
DOI:
10.1103/PhysRevLett.88.015505
PACS:
61.72.Ji, 64.60.Cn, 71.55.Ak
 
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