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Phase stabilities and structural relaxations in substoichiometric TiC1-x
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
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2001 (English)In: PHYSICAL REVIEW B, ISSN 0163-1829, Vol. 6316, no 16, 165116- p.Article in journal (Refereed) Published
Abstract [en]

First-principles calculations have been used to study the effect of vacancies and relaxation around the vacancy sites in substoichiometric TiC1-x. The effect of relaxation on phase stabilities, equilibrium volumes. and electronic structure of the substoic

Place, publisher, year, edition, pages
2001. Vol. 6316, no 16, 165116- p.
Keyword [en]
MOLECULAR-DYNAMICS; TITANIUM CARBIDE; TRANSITION; METALS; MONOVACANCIES; MECHANISMS; ENERGY
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-37204DOI: doi:10.1103/PhysRevB.63.165116OAI: oai:DiVA.org:uu-37204DiVA: diva2:65103
Note
Addresses: Hugosson HW, Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, Box 530, S-75121 Uppsala, Sweden. Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden. Royal Inst Technol, Dept Mat & Engn, S-10044 Stockholm, Sweden.Available from: 2007-06-20 Created: 2007-06-20 Last updated: 2011-01-14

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Jansson, Ulf

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