Atomistic molecular point of view for liquid lead and lithium in Nuclear Fusion technology

A Fraile and S Cuesta-Lopez and R Iglesias and A Caro and JM Perlado, JOURNAL OF NUCLEAR MATERIALS, 440, 98-103 (2013).

DOI: 10.1016/j.jnucmat.2013.04.001

Understanding the behavior and properties of liquid metals is a crucial milestone in different current Nuclear Technology developments. Extracting both structural and dynamical properties of liquid metals via Molecular Dynamics simulations, represents a strong pillar for multiscale modeling efforts aiming to understand the suitability of these compounds. Here we present first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results establish a solid base as a previous, but crucial step, to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the analyzed potentials for Li and Pb are sufficiently accurate to simulate both elements in the liquid phase, and in conditions of interest for Nuclear Technology. (C) 2013 Published by Elsevier B.V.

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