Investigation of the structural, electronic, magnetic, elastic and thermodynamic properties of Mn2Cr1-xVxSi system by ab-inito method

In this study, the structural, electronic, magnetic, elastic and thermodynamic properties of Mn2Cr1-xVxSi (x = 0; 0.25; 0.5; 0.75; 1) alloys were calculated using Density Functional Theory and generalized slope approach. The structural properties of these alloys were investigated by calculating the lattice constants. Electronic band curves and state densities for these materials were calculated and evaluated. It was observed that the total magnetic moments of these alloys, whose magnetic properties were examined, were around zero and did not show magnetic properties. Elastic constants within the scope of mechanical properties were investigated using the stress-strain method. These alloys were found to be mechanically stable, as understood from the calculated elastic constants. Also, the Bulk modulus, Shear modulus, B/G ratio, Young's modulus, poisson's ratio and anisotropy factor were calculated. From the B/G ratio obtained for these alloys, it was concluded that the Mn2VSi alloy is brittle, while the other alloys have a ductile nature and are anisotropic due to the anisotropy factor.