Interatomic potential for the compound-forming Li–Pb liquid alloy
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 sy...
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| Veröffentlicht in: | Journal of nuclear materials 2014-05, Vol.448 (1-3), p.103-108 |
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| container_end_page | 108 |
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| container_issue | 1-3 |
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| container_title | Journal of nuclear materials |
| container_volume | 448 |
| creator | Fraile, Alberto Cuesta-López, Santiago Caro, Alfredo Schwen, Daniel Manuel Perlado, J. |
| description | 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. |
| doi_str_mv | 10.1016/j.jnucmat.2014.01.037 |
| format | Article |
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| source | Elsevier ScienceDirect Journals |
| subjects | Alloys Applied sciences Controled nuclear fusion plants Design engineering Energy Energy. Thermal use of fuels Eutectics Exact sciences and technology Formalism Installations for energy generation and conversion: thermal and electrical energy Liquid alloys Nuclear engineering Physical properties Thermodynamic properties |
| title | Interatomic potential for the compound-forming Li–Pb liquid alloy |
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