Atomistic Study on the Structure and Thermodynamic Properties of Afe2al10 (A = Th, U)

Abstract

An atomistic study is presented on the phase stability, interatomic distances and lattice parameters of the new actinide intermetallic compounds AFe2Al10(A = Th, U). Calculations are based on a series of interatomic pair potentials related to the actinides and transition metals, which are obtained by lattice inversion method. The cohesive energy of AFe2Al10with two possible structures of YbFe2Al10-type and ThMn12-type are calculated and compared with each other. Calculated lattice parameters of AFe2Al10are found to agree with reports in the literatures. In particular, the phonon densities of states, vibrational entropy and Debye temperature related to dynamic phenomena are evaluated for the first time.