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Superhard transition metal tetranitrides: XN4 (X = Re, Os, W)

Published online by Cambridge University Press:  30 May 2012

Sezgin Aydin ,
Yasemin Oztekin Ciftci  and
Aynur Tatar
Sezgin Aydin
Affiliation:
Department of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey
Yasemin Oztekin Ciftci*
Affiliation:
Department of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey
Aynur Tatar
Affiliation:
Department of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

The structural, mechanical, and electronic properties of rhenium, osmium, and tungsten tetranitrides, XN4 (X = Re, Os, W) with the orthorhombic ReP4-type structure have been investigated by first-principles calculations using density functional plane-wave pseudopotential method. The calculated formation enthalpies and elastic constants show that these tetranitrides are energetically and mechanically stable. It is appeared from the calculated band structures and density of states that ReN4 and new proposed WN4 are metallic, while OsN4 is semiconductor with a band gap of 0.64 eV. The hardness values of all compounds obtained from different hardness methods indicate that these tetranitrides are superhard materials.

Keywords

Transition metaltetranitrideelastic constantsband structurehardness
Type
Articles
Information
Journal of Materials Research , Volume 27 , Issue 13 , 14 July 2012 , pp. 1705 - 1715
Copyright
Copyright © Materials Research Society 2012

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