Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7-xFex

The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd2CoT-xFex with a hexagonal Ce2NiT-type structure are studied by using a series of interatomic pair potentials. In Nd2CoT-xFex, Fe atoms are substituted for Co atoms with a strong preference for the 6h sites and the order of site preference is 6h, 4e, 4f, 2a, and 12k. Calculated lattice parameters are found to be consistent with the reported results in the literature. The variation behaviour of the Curie temperature of Nd2CoT-xFex is explained qualitatively by the exchange interaction model. The properties related to lattice vibration, such as phonon density of states and Debye temperature, are first evaluated for the Nd2Co7 xFex compounds.