Atomistic simulation for the structural properties of Th-T and Th-T-In compounds (T = Fe, Co, Ni, Cu)

A series of lattice inversion pair potentials are used to evaluate the phase stability and corrresponding structures for 32 kinds of thorium intermetallics. In particular, the site preference of In atoms in ThCu6 compound is studied. The calculated results agree well with experiments; this indicates the effectiveness of these potentials for studying the structural properties of these thorium compounds. In addition, the phase stability of ThT5, Th2T17, Th3T29 and ThT12 (T = Fe, Co, Ni) are evaluated and compared also with the same potentials.