Site preference, magnetism and lattice vibrations of intermetallics Lu2Fe17−xTx (T=Cr, Mn, Ru)

We present an atomistic study on the phase stability, site preference and lattice constants of the rare earth intermetallics Lu2Fe17−xTx (T=Cr, Mn, Ru). The calculated preferential occupation site of ternary element T is found to be the 4f site. The order of site preference is given as 4f, 12k, 12j and 6g for Lu2Fe17−xTx. The calculated lattice parameters are corresponding to the experimental results. We have calculated the magnetic moments of Lu2Fe17−xTx compounds. Results show that the calculated total magnetic moment of Lu2Fe17 compound is M=37.34 μB/f.u. In addition, the total and partial phonon densities of states are evaluated first for these complicated structures.

Graphical abstractThe 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.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► There are no reports on lattice vibrations of Lu2(Fe, T)17 (T=Cr, Mn, Ru) compounds. ► The phase stability and site preference are evaluated first for the complex structures of Lu2(Fe, T)17 (T=Cr, Mn, Ru) compounds. ► The lattice inversion method to obtain the interatomic pair potential is the unique one.