Investigation of Structural, Electronic, Magnetic, Elastic and Thermodynamic Properties of Mn2Cr1-Xvxsi (X?=?0, 0.25, 0.5, 0.75 and 1) Alloys

Abstract

In this manuscript, the structural, electronic, magnetic, elastic and thermodynamic properties of Mn2Cr1-xVxSi (x = 0, 0.25, 0.5, 0.75 and 1) alloys are studied by employing the Quantum Espresso code in the framework of DFT simulations. We have used Perdew-Burke-Ernzerhof's (PBE) generalized gradient approach (GGA) for all the calculations. The optimized lattice constant, bulk modulus and elastic constants of these alloys are predicted and evaluated, and then, shear modulus, Young modulus, Poisson's ratio, Vickers hardness, elastic anisotropy, Debye temperature and melting temperatures are obtained using elastic constants. The brittle/ductile nature and isotropic/anisotropic behaviors of the materials are investigated. By analyzing the B/G ratio, we conclude that all materials except Mn2VSi are ductile in nature. According to the results of the calculations on the electronic properties of the alloys, it is clearly seen that they have metallic character due to the overlap between the conduction and the valence band at the Fermi level for the spin-up and spin-down states. Finally, thermodynamic properties of Mn2Cr1-xVxSi (x = 0, 0.25, 0.5, 0.75 and 1) alloys have been calculated using the quasi-harmonic Debye model by applying stress to the optimized crystal structures. The results indicate that these alloys are promising candidates for high-temperature applications.