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We investigate the binding surface along the Bain path and phonon dispersionrelations for the cubic phase of the ferromagnetic binary alloys Fe3X (X = Ni,Pd, Pt) for L12 and DO22 ordered phases from first principles by means ofdensity functional theory. The phonon dispersion relations exhibit a softeningof the transverse acoustic mode at the M-point in the L12-phase in accordancewith experiments for ordered Fe3Pt. This instability can be associated with arotational movement of the Fe-atoms around the Ni-group element in theneighboring layers and is accompanied by an extensive reconstruction of theFermi surface. In addition, we find an incomplete softening in [111] directionwhich is strongest for Fe3 Ni. We conclude that besides the valence electrondensity also the specific Fe-content and the masses of the alloying partnersshould be considered as parameters for the design of Fe-based functionalmagnetic materials.

Lattice dynamics and structural stability of ordered Fe3Ni, Fe3Pd and Fe3Pt alloys