Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: A. Fraile, S. Cuesta-López, A. Caro, D. Schwen, and J. Manuel Perlado (2014), "Interatomic potential for the compound-forming Li-Pb liquid alloy", Journal of Nuclear Materials448(1–3), 103–108. DOI: 10.1016/j.jnucmat.2014.01.037.
Abstract: 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.
Citation: A. Fraile, and T. Polcar (2020), "Volume and pressure of helium bubbles inside liquid Pb16Li. A molecular dynamics study", Nuclear Fusion60(4), 046018. DOI: 10.1088/1741-4326/ab73c2.
Abstract: The behaviour of helium impurities inside metals has been well studied in the last 30 years, however, little attention has been devoted to helium atoms inside liquid metals. Here we have investigated the nucleation and coalescence processes of helium atoms inside liquid eutectic lithium-lead alloys using atomistic simulations. Several key findings regarding He bubbles inside liquid PbLi eutectic are presented. The radius versus the number of atoms has been calculated in the temperature range 600-1000 K. The trend can be fitted and likely extrapolated to larger bubbles (micrometer size). The value of thermal expansion of He bubbles is given as well and compared to the thermal expansion of bulk He. The pressure inside He bubbles has been calculated as a function of bubble size. Finally, the importance of accurate interatomic potentials for the He-metal interaction is discussed.