Site preference and vibrational properties of ScFexAl12-x

The site preference of Fe in ScFexAl12-x is studied using the interatomic potentials. These potentials between the identical and distinct atoms are obtained by a strict lattice inversion method. The lattice constants of ScFexAl12-x with different x are calculated, which are in good agreement with the experiments. This work presents the phonon densities of states of these ternary intermetallic compounds with ThMn12-type structure. A qualitative analysis is carried out with the relevant potentials for the vibrational modes, which makes it possible to predict some properties related to lattice vibration