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Phase stabilities and homogeneity ranges in 4d-transition-metal carbides: A theoretical study - art. no. 134108
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
2001 (English)In: PHYSICAL REVIEW B, ISSN 0163-1829, Vol. 63, no 13, 134108- p.Article in journal (Refereed) Published
Abstract [en]

First-principles full-potential linear muffin-tin orbital calculations have been used to study the 4d-transition-metal cal bides ZrC, NbC, and MoC. The experimental phase diagrams at T = 0 of the refractory compounds ZrC, NbC, and MoC have been reproduced

Place, publisher, year, edition, pages
2001. Vol. 63, no 13, 134108- p.
Keyword [en]
VACANCY INDUCED CHANGES; ELECTRONIC-STRUCTURE; MOLYBDENUM CARBIDE; SUBSTITUTIONAL IMPURITIES; TRANSITION-METALS; TITANIUM CARBIDE; FIRST-PRINCIPLES; BAND-STRUCTURE; ENTHALPIES; ENERGIES
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-37201DOI: doi:10.1103/PhysRevB.63.134108OAI: oai:DiVA.org:uu-37201DiVA: diva2:65100
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. Univ Uppsala, Angstrom Lab, Inorgan Chem Grp, S-75121 Uppsala, SAvailable from: 2008-10-06 Created: 2008-10-06 Last updated: 2011-01-14

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