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Does Osmium Carbide Exist? Ab initio Investigation

Published online by Cambridge University Press:  26 February 2011

M. Zemzemi ,
M. Hebbache ,
D. Zivkovic  and
L Stuparevic
M. Zemzemi
Affiliation:
zemzemi@ccr.jussieu.fr, Université Paris 7, Matériaux et Phénomènes Quantiques, CNRS UMR 7162 2 place Jussieu, Paris, Cedex 05, F-75251, France
M. Hebbache
Affiliation:
mhe@ccr.jussieu.fr, Université Paris 7, Matériaux et Phénomènes Quantiques, CNRS UMR 7162 2 place Jussieu, Paris, Cedex 05, F-75251, France
D. Zivkovic
Affiliation:
dzivkovic@tf.bor.ac.yu, University of Belgrade, Department of Metallurgy, VJ12, Bor, Serbia, 19210, Yugoslavia
L Stuparevic
Affiliation:
dzivkovic@tf.bor.ac.yu, University of Belgrade, Department of Metallurgy, VJ12, Bor, Serbia, 19210, Yugoslavia
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Abstract

Transition metals of the platinum group (Os, Ir, Pt, Ru, Re, Rh) do not form carbides and nitrides at ambient pressure. Osmium carbide seems to have been synthesized at zero pressure by Kempter and Nadler forty six years ago. According to the authors, OsC crystallizes in WC-type structure and has a hardness equal to 2000 kg mm-2. Up to date, no other experimental confirmation is available. We studied the electronic and mechanical properties of this hypothetical carbide using an approach based on the density-functional theory. We found that the work of the above mentioned authors is sound. The calculated lattice parameters are in good agreement with that given by those authors and a rough estimate also showed that the hardness given by them is reasonable. However, we found that the hexagonal structure of osmium carbide is electronically and mechanically unstable.

Keywords

elastic propertieselectronic structurehardness
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 987: Symposium PP – Materials Research at High Pressure , 2006 , 0987-PP01-07
Copyright
Copyright © Materials Research Society 2007

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