Unveiling the Behaviors of Sr in the Hybrid System of Liquid Metal Electrodes and LiCl-KCl Melt by First-Principles Molecular Dynamics

First-principles molecular dynamics simulations were employed to investigate dynamical and structural properties of Sr in liquid metal (Bi and Pb) electrodes and Sr 2+ in LiCl-KCl molten salt. The dynamical behavior was initially assessed by evaluating the diffusivity, revealing that Sr diffuses slightly faster in liquid Bi than liquid Pb. The microstructures of the hybrid systems, consisting of molten salt and liquid metal, were analyzed using radial distribution functions, Voronoi tessellation, and five-fold symmetry parameters, showing a better compatibilty of Sr with Pb. A comprehensive comparative study of the microstructures and dynamical properties of Sr in different liquid metal electrodes provided valuable insights for selecting the optimal electrode material for electrolytic removal of Sr in LiCl-KCl molten salt, offering significant contributions to the advancement of pyroprocessing for spent nuclear fuel.