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Ab Initio Study of Phase Equilibria in TiCx
KTH, Superseded Departments, Materials Science and Engineering. (Applied Materials Physics)ORCID iD: 0000-0002-9920-5393
Department of Physics, Uppsala University. (Condensed Matter Theory Group)
Department of Physics, Uppsala University. (Condensed Matter Theory Group)
Department of Physics, Technical University of Denmark. (Center for Atomic-Scale Materials Physics)
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2002 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 88, no 1, 015505-1-01505-4 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
The American Physical Society , 2002. Vol. 88, no 1, 015505-1-01505-4 p.
Keyword [en]
TRANSITION-METAL CARBIDES, NONSTOICHIOMETRIC TITANIUM CARBIDE, ORDER-DISORDER TRANSITION, SHORT-RANGE ORDER, PAIRWISE INTERACTIONS, STATIC DISPLACEMENTS, NEUTRON-DIFFRACTION, CARBON VACANCIES, COMPOUND V6C5´, BINARY-ALLOYS
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-66766DOI: 10.1103/PhysRevLett.88.015505ISI: 000173124800041OAI: oai:DiVA.org:kth-66766DiVA: diva2:484711
Funder
Swedish Research Council
Note
Qc 20120228Available from: 2012-02-28 Created: 2012-01-27 Last updated: 2017-12-08Bibliographically approved

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Korzhavyi, Pavel A.

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