An EPMC study of ZnCl2 melt

Abstract

The partial structure factors (PSF) of molten ZnCl2 are known since 1981 due to the neutron diffraction experiments by Biggin and Enderby. It is shown in this article that the set of PSF derived from this experiment is not consistent with new XRD data with much better statistical accuracy. A new set of PSF is derived which corrects this deficiency. The first diffraction peak is not dominated by the cation-cation-PSF and the set of PSF shows a remarkable similarity to the PSF of glassy GeO2 and SiO2 determined recently. The Levesque, Weis, Reatto potential inversion scheme has been used to interpret the PSF in terms of three dimensional structures. The thus derived angular correlations between near neighbor atoms show similarities with CuBr melt, reflecting the fact that both melts are based on tetrahedral structural units but also characteristic differences in the +-+ (ZnClZn) angle distribution, the angle joining adjacent tetrahedra. Further, a plausibility for the enhanced electrical conductivity of ZnCl2 at higher pressures is given, based on simulations with the equilibrated potential.