Thermodynamic and Transport Properties of LiF and FLiBe Molten Salts with Deep Learning Potentials

Molten salts have attracted interest as potential heat carriers and/or fuel solvents in the development of new Gen IV nuclear reactor designs, high-temperature batteries, and thermal energy storage. In nuclear engineering, salts containing lithium fluoride-based compounds are of particular interest due to their ability to lower the melting points of mixtures and their compatibility with alloys. A machine learning potential (MLP) combined with a molecular dynamics study is performed on two popular molten salts, namely, LiF (50% Li) and FLiBe (66% LiF and 33% BeF₂), to predict the thermodynamic and transport properties, such as density, diffusion coefficients, thermal conductivity, electrical conductivity, and shear viscosity. Due to the large possibilities of atomic environments, we employ training using Deep Potential Smooth Edition (DPSE) neural networks to learn from large datasets of 141,278 structures with 70 atoms for LiF and 238,610 structures with 91 atoms for FLiBe molten salts. These networks are then deployed in fast molecular dynamics to predict the thermodynamic and transport properties that are only accessible at longer time scales and are otherwise difficult to calculate with classical potentials, ab initio molecular dynamics, or experiments. The prospect of this work is to provide guidance for future works to develop general MLPs for high-throughput thermophysical database generation for a wide spectrum of molten salts.