First principles study of the structural,electronic, mechanical and superconducting properties of WX (X=C,N) |
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| Institution: | 1. Department of Physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019, India;2. Department of Physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203. India;1. Department of Mathematics, Universidade da Coruña, A Coruña 15001, Spain;2. Department of Statistics, OR and Numerical Analysis, Universidad Nacional de Educación a Distancia, Madrid 28040, Spain;3. Department of Applied Mathematics, Campus Vida, Universidade de Santiago de Compostela, Santiago de Compostela 15782, Spain;4. ITMATI (Technological Institute for Industrial Mathematics), Campus Vida. Santiago de Compostela 15782, Spain;1. Normandie Université, UNIROUEN, INSA Rouen, CNRS, GPM, 76800, Saint Étienne du Rouvray, France;2. Physique de la Matière Condensée, Ecole Polytechnique, CNRS, 91128, Palaiseau, France;1. Key Laboratory for Microstructural Control of Metallic Materials of Jiangxi Province, Nanchang Hangkong University, Nanchang, Jiangxi, 330063, China;2. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, China;1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, China;2. Laboratory for Laser Energetics, University of Rochester, 250 E. River Road, Rochester, NY 14623-1299, USA |
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| Abstract: | The structural, electronic, mechanical and superconducting properties of tungsten carbide (WC) and tungsten nitride (WN) are investigated using first principles calculations based on density functional theory (DFT). The computed ground state properties, such as equilibrium lattice constant and cell volume, are in good agreement with the available experimental data. A pressure induced structural phase transition is observed in both tungsten carbide and nitride, from a tungsten carbide phase (WC) to a zinc blende phase (ZB), and from a zinc blende phase (ZB) to a wurtzite phase (WZ). The electronic structure reveals that these materials are metallic at ambient conditions. The calculated elastic constants obey the Born-Huang criteria, suggesting that they are mechanically stable at normal and high pressure. Also, the superconducting transition temperature is estimated for the WC and WN in stable structures at atmospheric pressure. |
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| Keywords: | Ab-initio calculations Structural phase transition Electronic structure Mechanical property Superconducting property |
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