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Structural parameters, electronic structures, elastic stiffness and thermal properties of M2PC (M=V, Nb, Ta)
Authors:A Bouhemadou  R Khenata  S Binomran
Institution:a Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria
b Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
c Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara, Algeria
Abstract:Using pseudo-potential plane-wave method based on the density functional theory in conjunction with the generalized gradient approximation, structural parameters, electronic structures, elastic stiffness and thermal properties of M2PC, with M=V, Nb, Ta, were studied. The optimized zero pressure geometrical parameters are in good agreement with the available results. Pressure effect, up to 20 GPa, on the lattice parameters was investigated. Electronic properties are studied throughout the calculation of densities of states and band structures. The elastic constants and their pressure dependence were predicted using the static finite strain technique. We performed numerical estimations of the bulk modulus, shear modulus, Young's modulus, Poisson's ratio and average sound velocity for ideal polycrystalline M2PC aggregates in framework of the Voigt-Reuss-Hill approximation. We estimated the Debye temperature and the theoretical minimum thermal conductivity of M2PC.
Keywords:MAX phases  Ab initio calculations  Structural properties  Elastic properties  Pressure effect  Thermal properties
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