Atomistic simulation on phase stability and site preference of R2(Co, Mn)17 (R = Nd, Sm, Gd)

Based on the inverted quasi-ab initio pair potentials, the phase stability and site preference of R2Co17-xMnx (R = Nd, Sm, Gd) intermetallics with a rhombohedral Th2Zn17-type structure are studied. In the calculations, the crystal binding energy of R2Co17-xMnx decreases with increasing Mn concentration, proving that Mn atoms are beneficial to the phase stability of R2Co17-xMnx. The calculated preferential occupation site of the stabilizing element Mn is found to be the 6c site, which accords with the experiments. Qualitative analyses are carried out on the behaviour of the Curie temperature and magnetocrystalline anisotropy. All the results indicate that the pair potentials based on the lattice inversion method can effectively give a deeper insight into the structure and property of complex materials.