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arXiv · 1309.6152

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

Alberto Fraile·Santiago Cuesta-López·Alfredo Caro·Daniel Schwen·J. Manuel Perlado
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Abstract

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.

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Alberto Fraile, Santiago Cuesta-López, Alfredo Caro, Daniel Schwen, J. Manuel Perlado. 2013-09-24. Interatomic potential for the compound-forming Li-Pb liquid alloy. https://doi.org/10.1016/j.jnucmat.2014.01.037

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