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Liquid Halides: Structure, Pair Potentials, Energy and Ion Charges

This paper presents results of computer modelling of molten halides of alkali, alkaline-earth and noble metals and calculation of their structural and thermodynamic characteristics, pair potentials and ionic charges. Pair potentials were established using algorithm BELION, in which a non-Coulomb part of interaction potential was determined by the method of iterative simulation, which targeted agreement between calculated and experimental partial pair correlation functions. The models were constructed by molecular dynamics simulation. The ionic charges in salts, which can be fractional, were determined by minimisation of internal energy. Charges of rubidium and caesium in chlorides were found to be 1.10 and 1.22 respectively, while lithium and sodium in chlorides had a charge close to 1.0. Charges of Cu and Ag in liquid halides were in the range of 1.15-1.48. The charge of alkaline-earth metals in liquid halides was in the range of 2.0-2.1, slightly increasing from Mg to Ba.