Abstract
The crystal structures and stabilities of Cr 7C 3, Mn 7C 3, Fe 7C 3 have been investigated using the interatomic potentials obtained by the lattice inversion method. The calculated structures of Cr 7C 3, Mn 7C 3 and Fe 7C 3 are proposed to be hexagonal with P6 3 mc space group and the calculated lattice constants are in basic agreement with the experimental data. The calculated cohesive energies indicate that the increase in the atomic number of the metal is accompanied by the decrease in the stability of its carbides. The phonon density of states and vibrational entropy related to dynamic phenomena are also evaluated. This work provides a new method for studying the properties of carbides with complex structure.
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