Transport in molten LiF–NaF–ZrF4 mixtures: A combined computational and experimental approach

The transport properties of several LiF–NaF–ZrF4 mixtures have been determined. Our work primarily consisted in the determination of the electrical conductivity from experimental measurements and from computer simulations. A good agreement was observed between both approaches. The simulations are based on the molecular dynamics technique and they employ a polarizable interaction potential, which was parameterized from first-principles calculations only. The diffusion coefficients were also determined from the simulations, which allowed us to understand the mechanisms responsible for the variations of electrical conductivity with temperature and composition of the melt.