Structural and Thermodynamic Properties of M3W3N (M=Fe, Co, Ni)

Ternary transition metal nitrides, Fe3W3N, Co3W3N, and Ni3W3N, are studied by the use of interatomic potentials acquired from lattice inversion. The study indicates that Fe3W3N would be more stable than the other compounds in the family of intermetallic tungsten nitrides. The investigation of phonon density of states indicates that the lower frequency modes are mostly excited by the metal atoms, and the higher frequency modes are mostly excited by the nitrogen atoms. A qualitative analysis is carried out with the relevant potentials for the phase stability and vibrational modes.