Interatomic potential for the compound-forming Li-Pb liquid alloy

摘要

Atomistic simulations of liquid alloys face the challenge of correctlymodeling basic thermodynamic properties. In this work we present an interatomicpotential for the Li-Pb system, as well as a study of physical properties ofLi-Pb alloys. Despite the complexity due to Li-Pb being a compound formingsystem where charge transfer is expected, we show here how the empirical EAMformalism is able to satisfactorily describe several physical properties in awide range of Li concentration. Application of our potential to Li-Pb eutecticallows us to correctly predict many physical properties observed experimentallyand calculated with ab initio techniques, providing in this way a potentialsuitable for future studies in the context of tritium breeder blanket designsin Fusion technology.