Crystal structures, mechanical and electronic properties of tantalum monocarbide and mononitride

Volume: 33, Issue: 3, Pages: 173 - 178
Published: Jun 1, 2011
Abstract
With density functional theory, structural, electronic and mechanical properties of tantalum monocarbide (TaC) and tantalum mononitride (TaN) of the tungsten carbide (WC), nickel arsenide (NiAs), rock salt (NaCl), cesium chloride (CsCl), and zinc blende structure were investigated, respectively. Our results indicate that TaN of the WC-type structure (TaN-WC), which has a large bulk modulus, Young’s modulus, and a small Poisson’s ratio, is the...
Paper Details
Title
Crystal structures, mechanical and electronic properties of tantalum monocarbide and mononitride
Published Date
Jun 1, 2011
Volume
33
Issue
3
Pages
173 - 178
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