Abstract
The phase stability and site preference of T (T=Cr, Mn) in Fe7-xTxC3 have been studied based on the pair potentials obtained by the lattice inversion method. The results show that T (T=Cr, Mn) atoms substitute for Fe with a strong preference for the 6c1 sites and the order of site preference is 6c1, 6c2, and 2b. The calculated lattice parameters and magnetic properties are in good agreement with the experimental data. Moreover, the total and partial phonon densities of states and the phonon dispersion curves are evaluated for the first time for the Fe6TC3 (T=Cr, Mn) compounds with the hexagonal structure. The properties related to lattice vibration, such as the phonon density of states, phonon dispersion curves, specific heat, vibrational entropy, and Debye temperatures are also evaluated.
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