Compositional transferability of deep potential in molten LiF–BeF2 and LaF3 mixtures: prediction of density, viscosity, and local structure

Abstract

The accumulation of lanthanide fission products carries the risk of altering the structure and properties of the nuclear fuel carrier salt LiF–BeF₂ (Flibe), thereby downgrading the operating efficiency and safety of the molten salt reactor. However, the condition-limited experimental measurements, spatiotemporal-limited first-principles calculations, and accuracy-limited classical dynamic simulations are unable to capture the precise local structure and reliable thermophysical properties of heterogeneous molten salts. Therefore, the deep potential (DP) of LaF₃ and Flibe molten mixtures is developed here, and DP molecular dynamics simulations are performed to systemically study the densities, diffusion coefficients, viscosities, radial distribution functions and coordination numbers of multiple molten Flibe + xLaF₃, the quantitative relationships between these properties and LaF₃ concentration are investigated, and the potential structure–property relationships are analyzed. Eventually, the transferability of DP on molten Flibe + LaF₃ with different formulations as well as the predictability of structures and properties are achieved at the nanometer spatial scale and the nanosecond timescale.