Theoretical investigation on site preference of foreign atoms in rare-earth intermetallics

This paper adopts the lattice inversion method in acquiring the interatomic potentials related to rare-earth and transition metals and characterizes t he site occupancies of Fe and Co in Y(Co,Fe)(5), Y-2(Co,Fe)(17), Y-3(Fe,Co, M)(29), and YTi(Fe,Co)(11) by combining these potentials with computer simu lation. The results of this research are in good agreement with experimenta l data. The substitution behaviors and the energy variation introduced by a lloying elements M (M=V, Mo, Cu, Ni) in YTi(Fe,M)(11) are also calculated. A special importance is laid on the statistical analysis of the structure o f YTi(Fe,Co)(11). This research is the first to present the phonon density of states of 1:12 structures, and it also carries out a qualitative analysi s featuring the coordination and the relevant potentials. (C) 2001 Publishe d by Elsevier Science B.V.