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

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 Fe 2 Cr X ( X = Al, Ga) Heusler alloys. The computed lattice parameters concurred well with available experimental and theoretical data. The calculated elastic constants reveal that the Fe 2 CrAl is brittle and Fe 2 CrGa is ductile. The phonon dispersion relation of Fe 2 Cr X ( X = Al, Ga) are calculated using finite displacement method with a cutoff radius of 5 Å. We likewise explored the thermodynamic properties by utilizing quasi-harmonic Debye model in which bulk modulus, heat capacity, Debye temperature, Grüneisen parameter, and thermal expansion coefficient are resolved at 0–30 Gpa pressure and 0–900 K temperature from the non-equilibrium Gibbs functions.