First-principles molecular dynamics modeling of the molten fluoride salt with Cr solute

Abstract Fluoride salts and their interactions with metals are of wide interest for the nuclear community. In this work, first-principles molecular dynamics (FPMD) was employed to study both pure molten fluoride salt and fluoride salt with dissolved solute Cr ions (a common corrosion product) at high temperature (823–1423 K). Two types of molten fluoride salts, namely flibe (LiF–BeF 2 ) and flinak (LiF–NaF–KF), with the Cr 0 , Cr 2+ and Cr 3+ ions were chosen as a target system for the FPMD modeling. The prediction of thermo-kinetic properties of pure fluoride salt, such as the equilibrium volume, density, bulk modulus, coefficient of thermal expansion, and self-diffusion coefficient, provide useful extensions of existing data and verify the accuracy of the FPMD simulation in modeling of fluoride salts. The FPMD modeling of solute Cr in fluoride salt shows the effect of Cr valence on diffusivity and local structure in the salt.