Interatomic potential for the compound-forming Li-Pb liquid alloy
A Fraile and S Cuesta-Lopez and A Caro and D Schwen and JM Perlado, JOURNAL OF NUCLEAR MATERIALS, 448, 103-108 (2014).
Atomistic simulations of liquid alloys face the challenge of correctly modeling basic thermodynamic properties. In this work we present an interatomic potential for this 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. (C) 2014 Elsevier B.V. All rights reserved.
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