Theoretical study of the structural, elastic, electronic and thermal properties of the MAX phase Nb 2SiC

Abstract

Structural, elastic, electronic and thermal properties of the MAX phase Nb 2SiC are studied by means of a pseudo-potential plane-wave method based on the density functional theory. The optimized zero pressure geometrical parameters are in good agreement with the available theoretical data. The effect of high pressure, up to 40 GPa, on the lattice constants shows that the contractions along the c -axis were higher than those along the a -axis. The elastic constants C i j and elastic wave velocities are calculated for monocrystal Nb 2SiC. Numerical estimations of the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, average sound velocity and Debye temperature for ideal polycrystalline Nb 2SiC aggregates are performed in the framework of the Voigt–Reuss–Hill approximation. The band structure shows that Nb 2SiC is an electrical conductor. The analysis of the atomic site projected densities and the charge density distribution shows that the bonding is of covalent–ionic nature with the presence of metallic character. The density of states at Fermi level is dictated by the niobium d states; Si element has a little effect. Thermal effects on some macroscopic properties of Nb 2SiC are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the primitive cell volume, volume expansion coefficient, bulk modulus, heat capacity and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–2000 K are obtained successfully.