Molten alkali-halide mixtures: a molecular-dynamics study of Li/KCl mixtures

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Abstract
Molten Li/KCl mixtures are studied over the full concentration range by molecular-dynamics simulation. The simulations suggest that the lithium ions remain fourfold coordinated by chloride ions throughout the concentration range while the potassium ions are about sixfold coordinated. The diffusion coefficients of both cations remain similar to each other throughout the concentration range. The eutectic composition has been studied at several temperatures. The specific conductivities of the melts are estimated.