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Ab Initio Study of Phase Equilibria in TiCx
Department of Physics, Uppsala University.
Uppsala University.ORCID iD: 0000-0001-8748-3890
Technical University of Denmark.
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2002 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 88, no 1, p. 015505-1-01505-4Article 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, p. 015505-1-01505-4
Keywords [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:hig:diva-40380DOI: 10.1103/PhysRevLett.88.015505ISI: 000173124800041PubMedID: 11800964Scopus ID: 2-s2.0-85038287909OAI: oai:DiVA.org:hig-40380DiVA, id: diva2:1709840
Funder
Swedish Research CouncilAvailable from: 2012-02-28 Created: 2022-11-09Bibliographically approved

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Korzhavyi, Pavel A.Hugosson, Håkan Wilhelm

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CiteExportLink to record
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