Abstract
The structure of glass-forming liquid ZnCl 2 as observed in diffraction experiments presents a number of distinctive features that computer simulation in standard ionic models seems unable to describe globally. We examine several qualitatively different models for 2:1 molten salts, solving them in the hypernetted chain approximation. These models are basically of the charged-hard-sphere type, supplemented by distance-dependent dielectric screening and by non-additivity of excluded volumes. In agreement with the simulation results, a local structure consisting of first-neighbour tetrahedral coordination for zinc ions inside a chlorine network is simply related to suitable values for the ionic radii. The nature of the zinc-zinc correlations is shown to reflect more directly the character of the bonding, which appears to involve microscopic distortions of the electronic shells of the ions and an appreciable angular dependence of the interionic forces. Qualitative features of effective pair potentials which would be consistent with the gross topology of ZnCl 2 in liquid and vitreous states are assessed from our analysis.
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