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Ab initio study of the phase stability and mechanical properties of 5d transition metal nitrides MN2
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Grp)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Grp)
2009 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 472, no 1-2, 425-428 p.Article in journal (Refereed) Published
Abstract [en]

Recently platinum nitride and some other heavy transition metal nitrides have attracted great interest due to their remarkable properties. However, there are many discrepancies in the reported results. In this work, we have systematically studied the phase stability, mechanical properties and chemical bonding characters of the heavy transition metal nitrides MN2 (M = Hf, Ta, W, Re, Os, It and Pt) in the pyrite and fluorite structures by ab initio methods. The present results will not only provide a fundamental understanding on these technologically important materials, but also benefit their practical applications. (C) 2008 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2009. Vol. 472, no 1-2, 425-428 p.
Keyword [en]
Nitride materials, Density functional theory, Mechanical properties
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-129154DOI: 10.1016/j.jallcom.2008.04.086ISI: 000264757200079OAI: oai:DiVA.org:uu-129154DiVA: diva2:337774
Available from: 2010-08-09 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Ahuja, Rajeev

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