Citation
Fraile García, Alberto and Cuesta Lopez, Santiago and Perlado Martín, José Manuel and Caro, Alfredo
(2011).
Li & Pb MD Sinulations.
In: "38th International Conference on Plasma Science (ICOPS)", 26/06/2011 - 30/06/2011, Chicago, EEUU.
Abstract
Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.