The local atomic structures and vibrational spectra of vacancy-containing α-phase crystals were calculated by using a many-particle interatomic potential. The phonon spectrum was evaluated by using a recursion method, and force-constant matrices were calculated by using sparse-matrix techniques.

Modeling the Vibrational Spectrum of Vacancy-Containing α-Fe Crystals. A.N.Kislov, V.G.Mazurenko: Inorganic Materials, 2003, 39[12], 1280-3