Ab initio study of phase equilibria in TiCx

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

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Abstract

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.
Original languageEnglish
JournalPhysical Review Letters
Volume88
Issue number1
Pages (from-to)015505
ISSN0031-9007
DOIs
Publication statusPublished - 2002

Bibliographical note

Copyright (2002) American Physical Society

Keywords

  • ORDER-DISORDER TRANSITION
  • COMPOUND V6C5
  • NONSTOICHIOMETRIC TITANIUM CARBIDE
  • CARBON VACANCIES
  • STATIC DISPLACEMENTS
  • PAIRWISE INTERACTIONS
  • TRANSITION-METAL CARBIDES
  • BINARY-ALLOYS
  • SHORT-RANGE ORDER
  • NEUTRON-DIFFRACTION

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