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 alpha phase at low temperatures and the gamma 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 L1(2)) and Al4U (orthorhombic D1(b)). As a first validation the potentials are tested against available experimental measurements. (C) 2012 Elsevier B.V. All rights reserved.