Atomistic simulation for disordered rare-earth compounds SmCo7 and Sm(Co,Ti)7

The transition process from ordered SmCo5 (CaCu5-type) to disordered SmCo7 (TbCu7-type) is successfully simulated by using inverted ab initio pair potentials. The structure properties of this disordered TbCu7-type compound, including lattice constants, X-ray diffraction, phase stability, site preference have been calculated and the calculated results are in good agreement with the experimental data. Also, a new structure deformation of 3g sublattice in SmCo7−xTix is reported.