Abstract
We present a theoretical investigation on the phase stability, site preference and lattice constants of Fe 23-x T x B 6( T = Cr , Mn , Ni , C ), Fe 23 C 6 and Fe 23 CB 6. The calculated results show that in Fe 23-x T x B 6 the Cr , Mn or Ni atoms prefer 4a sites. Fe 23 CB 6 may form with Cr 23 C 6 prototype structure, and the carbon atoms are positioned at 4a sites. The calculated lattice constants are found to agree with report in literatures. We have calculated the magnetic moments of Fe 23 C 6, Fe 23 B 6 and Fe 23 CB 6 compounds. Furthermore, the total and partial phonon densities of states are evaluated first for these compounds. The analysis of the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes.
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