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Theoretical studies of substitutional impurities in molybdenum carbide
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
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1999 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 60, no 22, 15123-15130 p.Article in journal (Refereed) Published
Abstract [en]

First-principles full-potential linear muffin-tin orbital calculations have been used to study the effect on the cohesion and electronic structure of cubic δ-MoC when 25% of the carbon is substituted for boron, nitrogen, or oxygen and when 25% of the molybdenum is substituted for niobium, tungsten, or ruthenium. A thorough study of the changes in the electronic structure and the effect of these on the properties of the compounds is made. Special attention is paid to the character (ionic, covalent, or metallic) of the states becoming occupied (or unoccupied) due to the substitution. A study is also made on the properties of the quaternary alloy Mo0.75W0.25C0.75N0.25. This substitution is shown to harden δ-MoC.

Place, publisher, year, edition, pages
1999. Vol. 60, no 22, 15123-15130 p.
Keyword [en]
ELECTRONIC-PROPERTIES; INTERSTITIAL ALLOYS; STRUCTURAL DEFECTS; METAL; NITRIDES
National Category
Inorganic Chemistry Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-36989DOI: 10.1103/PhysRevB.60.15123OAI: oai:DiVA.org:uu-36989DiVA: diva2:64888
Available from: 2005-10-11 Created: 2005-10-11 Last updated: 2017-12-06Bibliographically approved

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Nordström, LarsJansson, UlfJohansson, BörjeEriksson, Olle

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