Atomistic simulations of liquid alloys face the challenge of correctly modeling basic thermodynamic properties. In this work we present an interatomic potential for the Li-Pb system, as well as a study of physical properties of Li-Pb alloys. Despite the complexity due to Li-Pb being a compound forming system where charge transfer is expected, we show here how the empirical EAM formalism is able to satisfactorily describe several physical properties in a wide range of Li concentration. Application of our potential to Li-Pb eutectic allows us to correctly predict many physical properties observed experimentally and calculated with ab initio techniques, providing in this way a potential suitable for future studies in the context of tritium breeder blanket designs in Fusion technology.
Cite
@article{arxiv.1309.6152,
title = {Interatomic potential for the compound-forming Li-Pb liquid alloy},
author = {Alberto Fraile and Santiago Cuesta-López and Alfredo Caro and Daniel Schwen and J. Manuel Perlado},
journal= {arXiv preprint arXiv:1309.6152},
year = {2015}
}