DFT study on thermo-elastic properties of Ru2FeZ (Z = Si, Ge, Sn) Heusler alloys

Abstract

We studied the thermo-elastic properties of Ru2FeZ (Z[Formula: see text]=[Formula: see text]Si, Ge, Sn) Heusler alloys within the framework of density functional theory. Thermo-elastic properties corresponding to elastic modulus, anisotropy, phase stability, elastic wave velocities, thermal stability, Debye temperature, melting temperature, thermal conductivity and formation energy are calculated. The elastic constants C[Formula: see text] predict the structural and dynamical stabilities while the formation energies show thermal stability of the alloys at 0 K. Pugh’s and Poisson’s ratios display the ductile nature of alloys. All alloys are anisotropic and we also observed that Ru2FeSn is the hardest material than Ru2FeSi and Ru2FeGe. Moreover, longitudinal mode of vibrations are also observed and are maximum along [100], [110] and [111] directions than the transverse mode of vibrations.