Theoretical study of phase stability, magnetization and lattice vibrations of Fe23CB6 structure with Cr23C6 prototype

Abstract The new intermetallics Fe 23 CB 6 have been studied to ascertain the effect of ternary element C on the phase stability and site preference. Fe 23 CB 6 may form with Cr 23 C 6 prototype structure, and the carbons 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 22 NiB 6 , 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 Fe 23 C 6 , Fe 23 B 6 and Fe 23 CB 6 . The analysis of the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes.