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Molecular Dynamics Simulations of Lead and Lithium in Liquid Phase

A. Fraile, S. Cuesta-López, J. M. Perlado

Fusion Science and Technology / Volume 61 / Number 1T / January 2012 / Pages 77-82

Fusion / Proceedings of the Fifteenth International Conference on Emerging Nuclear Energy Systems /

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.

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