Abstract
We present an atomistic study on the phase stability, site preference and lattice constants of the rare earth intermetallics Lu 2 Fe 17− x T x ( T =Cr, Mn, Ru). The calculated preferential occupation site of ternary element T is found to be the 4 f site. The order of site preference is given as 4 f , 12 k , 12 j and 6 g for Lu 2 Fe 17− x T x . The calculated lattice parameters are corresponding to the experimental results. We have calculated the magnetic moments of Lu 2 Fe 17− x T x compounds. Results show that the calculated total magnetic moment of Lu 2 Fe 17 compound is M =37.34 μ B /f.u. In addition, the total and partial phonon densities of states are evaluated first for these complicated structures. The vibrational modes are mostly excited by Fe atoms, Lu contributes to the lower frequencies modes, and the contribution of Ru atoms is the same as Fe atoms. ► There are no reports on lattice vibrations of Lu 2 (Fe, T ) 17 ( T =Cr, Mn, Ru) compounds. ► The phase stability and site preference are evaluated first for the complex structures of Lu 2 (Fe, T ) 17 ( T =Cr, Mn, Ru) compounds. ► The lattice inversion method to obtain the interatomic pair potential is the unique one.
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