First-principles molecular dynamics modeling of UCl3 in LiCl-KCl eutectic

The first principles molecular dynamics (FPMD) simulations are applied to the study of LiCl-KCl eutectic and UCl3 in LiCl-KCl eutectic. The densities of the molten salt mixtures are optimized by FPMD simulations in NVT ensemble, and the local coordination structures are evaluated in terms of radial distribution functions and partial static structure factors. Both self-diffusion coefficients and ion conductivities are evaluated from the mean square displacements using Einstein relation for diffusion coefficients. It is conformed that the FPMD simulations give satisfactory structural and transport characteristics compared with experimental observations. Therefore, the predictability of FPMD simulations for structural and transport characteristics of molten salt mixtures is confirmed, and the FPMD simulations can be useful measurement in the establishment of database of actinide behavior in molten salt mixtures essential for the pyroprocessing of spent nuclear fuels. (C) 2017 Elsevier B.V. All rights reserved.