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

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.