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Mechanical properties and electronic structure of the incompressible rhenium carbides and nitrides: A first-principles study
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2011 (English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 151, no 23, 1842-1845 p.Article in journal (Refereed) Published
Abstract [en]

By means of first-principles calculations, the structural stability, mechanical properties and electronic structure of the newly synthesized incompressible Re(2)C, Re(2)N, Re(3)N and an analogous compound Re(3)C have been investigated. Our results agree well with the available experimental and theoretical data. The proposed Re(3)C is shown to be energetically, mechanically and dynamically stable and also incompressible. Furthermore, it is suggested that the incompressibility of these compounds is originated from the strong covalent bonding character with the hybridization of 5d orbital of Re and the 2p orbital of C or N, and a zigzag topology of interconnected bonds, e.g., Re-Re, Re-C or Re-N bonding.

Place, publisher, year, edition, pages
2011. Vol. 151, no 23, 1842-1845 p.
Keyword [en]
Hard materials, Mechanical properties, First-principles
National Category
Engineering and Technology
URN: urn:nbn:se:uu:diva-166862DOI: 10.1016/j.ssc.2011.08.011ISI: 000298071900029OAI: oai:DiVA.org:uu-166862DiVA: diva2:478282
Available from: 2012-01-16 Created: 2012-01-16 Last updated: 2012-01-16Bibliographically approved

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Ahuja, Rajeev
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Materials Theory
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