TY - JOUR
T1 - Interatomic potential for the compound-forming Li-Pb liquid alloy
AU - Fraile, Alberto
AU - Cuesta-López, Santiago
AU - Caro, Alfredo
AU - Schwen, Daniel
AU - Manuel Perlado, J.
N1 - Funding Information:
This work is partially funded by the European CONSOLIDER Program. The work of the first author is part of their PhD Thesis and has been supported by the Universidad Politécnica de Madrid (Spain). We are grateful to Professor D. Belaschenko for providing us with his Li potential and many useful discussions. We acknowledge L. Zhang for interesting discussions and assistance with SRO calculations and N. Gupta for assistance in some Mathematica calculations.
PY - 2014/5
Y1 - 2014/5
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/84894258993
U2 - 10.1016/j.jnucmat.2014.01.037
DO - 10.1016/j.jnucmat.2014.01.037
M3 - Article
AN - SCOPUS:84894258993
SN - 0022-3115
VL - 448
SP - 103
EP - 108
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
IS - 1-3
ER -