Computer Modelling Of Molten Halides Using Diffraction Data

The aim of this paper is the construction of models of systems with ionic and ionic-covalent bonds (molten salts) using experimental diffraction data and the calculation of their structure and thermodynamic and transport properties. Modelling was performed using algorithm BELION, in which the non-coulomb part of interaction potential between ions in the model was determined by the method of iterative simulation which targeted agreement between calculated and experimental partial pair correlation functions (PPCFs). The ionic charges in salts, which can be fractional, were determined by minimization of internal energy. In this paper, the algorithm BELION is applied for chlorides of alkaline-earth metals. Pair potentials, PPCFs, atomization energies, self-diffusion coefficients and electric conductivity are calculated. The charge of alkaline-earth metals was in the range of 2.0-2.1, slightly increasing from Mg to Ba. Partial pair correlation functions and atomization energies of models agree well with experimental data for MgCl2, SrCl2and BaCl2. Keywords: molten salt, molecular dynamics, partial pair correlation function, ionic charge, atomization energy, diffusion.