Many-body interatomic U and Al-U potentials

In the present work, an interatomic potential in the framework of the embedded atom method (EAM) is developed for the Al-U binary system. A methodology is detailed to fit the U potential, that reproduces the stability of the α phase at low temperatures and the γ phase at high ones. The thermal stability of both phases, thermal expansion and vacancy driven self diffusion are studied. The Al-U potential is fit to first principles calculated formation energies of the experimentally observed intermetallic phases, Al2U (cubic C15), Al3U (cubic L12) and Al4U (orthorhombic D1b). As a first validation the potentials are tested against available experimental measurements.