Theoretical Study of Structural, Magnetic, Elastic, Phonon, and Thermodynamic Properties of Heusler Alloys Fe2CrX (X = Al, Ga)

Abstract

First-principle calculations based on generalized gradient approximation and quasi-harmonic Debye model were executed to analyze the structural, magnetic, elastic, phonon, and thermodynamic properties of Fe2CrX (X = Al, Ga) Heusler alloys. The computed lattice parameters concurred well with available experimental and theoretical data. The calculated elastic constants reveal that the Fe2CrAl is brittle and Fe2CrGa is ductile. The phonon dispersion relation of Fe2CrX (X = Al, Ga) are calculated using finite displacement method with a cutoff radius of 5 A. We likewise explored the thermodynamic properties by utilizing quasi-harmonic Debye model in which bulk modulus, heat capacity, Debye temperature, Gruneisen parameter, and thermal expansion coefficient are resolved at 0–30 Gpa pressure and 0–900 K temperature from the non-equilibrium Gibbs functions.