The role of Coulomb interaction in the structural formation of molten Ytterium chloride

Abstract

We considered the ionic arrangement within liquid YCI₃ as an example of the strong ionic melts of lanthanide-metal-trichlorides. Numerical calculations of the correlation functions of the liquid based on an ionic model and a Busing pair potential were carried out. Parameters of the Y³⁺ were fitted to the Y - Cl bond length in a YCl3 crystal and the breathing mode frequency of the (YCl₆)^3- octahedral unit. The optimized random phase approximation (ORPA) was adopted for the closure relations. Our results were in good agreement with the available experimental data at short-range order. It was also observed that the theoretical partial structure factor, as well as other pair correlation functions, would always provide insight into the origin and nature of the short-range and intermediate-range orders within this class of material.

Journal of the Nigerian Association of Mathematical Physics, Volume 15 (November, 2009), pp 147 - 154