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Ab Initio Study of ...
Ab Initio Study of Phase Equilibria in TiCx
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- Korzhavyi, Pavel A., 1966- (author)
- KTH,Materialvetenskap,Applied Materials Physics
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- Pourovskii, Leonid V. (author)
- Department of Physics, Uppsala University,Condensed Matter Theory Group
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- Hugosson, Håkan Wilhelm, 1972- (author)
- Department of Physics, Uppsala University,Condensed Matter Theory Group
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- Ruban, Andrei V. (author)
- Department of Physics, Technical University of Denmark,Center for Atomic-Scale Materials Physics
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- Johansson, Börje (author)
- KTH,Materialvetenskap,Applied Materials Physics
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(creator_code:org_t)
- The American Physical Society, 2002
- 2002
- English.
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In: Physical Review Letters. - : The American Physical Society. - 0031-9007 .- 1079-7114. ; 88:1, s. 015505-1-01505-4
- Related links:
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http://prl.aps.org/a...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
Close
- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- TRANSITION-METAL CARBIDES
- NONSTOICHIOMETRIC TITANIUM CARBIDE
- ORDER-DISORDER TRANSITION
- SHORT-RANGE ORDER
- PAIRWISE INTERACTIONS
- STATIC DISPLACEMENTS
- NEUTRON-DIFFRACTION
- CARBON VACANCIES
- COMPOUND V6C5´
- BINARY-ALLOYS
Publication and Content Type
- ref (subject category)
- art (subject category)
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