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

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 forma...

Full description

Saved in:
Bibliographic Details
Published in:Journal of materials research 2012-07, Vol.27 (13), p.1705-1715
Main Authors: Aydin, Sezgin, Ciftci, Yasemin Oztekin, Tatar, Aynur
Format: Article
Language:English
Subjects:
Applied and Technical Physics
Approximation
Biomaterials
Boron
Electrons
Energy
Fourier transforms
Inorganic Chemistry
Materials Engineering
Materials research
Materials Science
Nanotechnology
Transition metals
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0884-2914
2044-5326
DOI:10.1557/jmr.2012.131