First-principles studies of Ni–Ta intermetallic compounds

The structural properties, heats of formation, elastic properties, and electronic structures of Ni–Ta intermetallic compounds are investigated in detail based on density functional theory. Our results indicate that all Ni–Ta intermetallic compounds calculated here are mechanically stable except for...

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Veröffentlicht in:	Journal of solid state chemistry 2012-03, Vol.187, p.211-218
Hauptverfasser:	Zhou, Yi, Wen, Bin, Ma, Yunqing, Melnik, Roderick, Liu, Xingjun
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab-initio calculations APPROXIMATIONS Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Crystal chemistry of intermetallics Crystalline state (including molecular motions in solids) Crystallographic aspects of phase transformations pressure effects DENSITY FUNCTIONAL METHOD Elastic modulus ELASTICITY Elasticity, elastic constants Electron states ELECTRONIC STRUCTURE Exact sciences and technology FORMATION HEAT Ground state GROUND STATES Heat of formation INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY INTERMETALLIC COMPOUNDS Intermetallics MATERIALS Mathematical analysis Mechanical and acoustical properties of condensed matter Mechanical properties of solids Methods of electronic structure calculations Miscellaneous MONOCLINIC LATTICES Nickel ORTHORHOMBIC LATTICES PHOSPHORUS 21 Physics POLYCRYSTALS STABILITY Structure of solids and liquids crystallography Thermal properties of condensed matter Thermal properties of crystalline solids Thermodynamic properties
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