Abstract
A series of lattice inversion pair potentials are used to evaluate the phase stability and site preference for uranium intermetallics U 6Fe 16Si 7 and its interstitial carbide U 6Fe 16Si 7C. The calculated preferentially occupation site of the Si atom is found to be the 4 a site. Interstitial C atom can only be located on the 4 b site. Calculated lattice constants are found to agree with a report in the literature. It is noted that the total and partial phonon densities of states are first evaluated for the U 6Fe 16Si 7 and U 6Fe 16Si 7C compounds. The analysis for the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes.
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