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Theoretical studies of substitutional impurities in molybdenum carbide
Uppsala universitet.ORCID iD: 0000-0001-8748-3890
Uppsala universitet.
Uppsala universitet.
Uppsala universitet.
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1999 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 60, no 22, p. 15123-15130Article 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, p. 15123-15130
Keywords [en]
ELECTRONIC-PROPERTIES; INTERSTITIAL ALLOYS; STRUCTURAL DEFECTS; METAL; NITRIDES
National Category
Inorganic Chemistry Physical Sciences
Identifiers
URN: urn:nbn:se:hig:diva-40379DOI: 10.1103/PhysRevB.60.15123OAI: oai:DiVA.org:hig-40379DiVA, id: diva2:1709838
Available from: 2005-10-11 Created: 2022-11-09Bibliographically approved

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Hugosson, Håkan WilhelmNordström, LarsJansson, UlfJohansson, BörjeEriksson, Olle

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Hugosson, Håkan WilhelmNordström, LarsJansson, UlfJohansson, BörjeEriksson, Olle
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  • apa
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  • Other style
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  • sv-SE
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