Atomistic Simulation for the Site Preference of Tb3(Fe28-XCoX)V1.0 Compounds
The effect of cobalt on the structural properties of intermetallic Tb3(Fe28-xCox)V1.0 with Nd3(Fe,Ti)29 structure has been studied by using interatomic pair potentials obtained through the lattice inversion method. Calculated results show that the order of site preference of cobalt is 8j(Fe8), 4e(Fe11) and 2c(Fe1) which is in good agreement with experimental results. And the calculated lattice constants coincide quite well with experimental values. All these prove the effectiveness of interatomic pair potentials obtained through the lattice inversion method in the description of rare-earth materials.
Chunxiang Cui, Yali Li and Zhihao Yuan
J. Sun et al., "Atomistic Simulation for the Site Preference of Tb3(Fe28-XCoX)V1.0 Compounds", Advanced Materials Research, Vols. 535-537, pp. 1015-1018, 2012