Phase stability and physical behaviour of Fe3Pd, FePd and FePd3 binary intermetallic compounds

Abstract

The FP-LAPW method is used to examine the physical properties of Fe–Pd binary intermetallic compounds. The calculated formation enthalpies indicate that FePd and FePd3 compounds are thermodynamically stable in L10 and L12 phases, respectively, and the ferromagnetic Fe3Pd can be formed in a tetragonal Z1 structure with a small negative formation enthalpy. The elastic coefficients and their related parameters show that all compounds are mechanically stable and ductile in nature. The FePd-L10 is the harder compound and Fe3Pd-Z1 exhibits the highest anisotropy. The band structure, the TDOS profile and the charge density distribution show that these compounds are ferromagnetic with a metallic character and covalent-metallic bonds. The PDOS shows that the Pd-4d and Fe-3d states are dominant, and the asymmetry of Fe-3d states is behind the system strong spin polarization. The calculated magnetic moments agree well with previous theoretical results. The thermodynamic parameters are determined using the quasi-harmonic Debye model.