Vacancies in molten salts: a characteristic feature of the structure

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Abstract
The pair distribution function of and bond orientational order around vacancies in simulated hard-sphere fluids and molten alkali halides have been calculated. Two different definitions were used in identifying vacancies: by the geometrical definition a cavity is a vacancy when it is large enough to incorporate a particle, while by the energy definition a cavity is a vacancy when it is suitable for incorporating a phantom particle under attractive interactions with real particles. It was shown that the concept of vacancies as 'lacking' particles is physically meaningful not only in solids but in dense liquids as well. The geometrical features of the nearest-neighbour surroundings of vacancies proved to be similar to those of real particles. Comparison of molten and glassy RbBr indicated that (i) there is a somewhat better ordering to first- and second-neighbour pairs of vacancies in the glassy state than in the liquid state and (ii) the bond orientational orders are almost the same in the liquid and glassy states.

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