EXTENDED MOLECULAR-DYNAMICS STUDY OF MOLTEN MIXTURES LIBR KBR/

Molten mixtures of LiBr and KBr with different compositions and temper atures have been studied by the Molecular Dynamics (MD) computer simul ation. The Tosi-Fumi model potential of interionic interactions has be en assumed in the calculations. The main aim of the simulations was to study the structural properties of the mixtures. The study is conside red as an initial phase of the more extensive program of investigation s which concerns also the localization of an excess electron in the an ion vacancies in the mixtures. Therefore, the analysis of the ionic co nfigurations which gives different radial distribution functions was f ollowed by the coordination number analysis, particularly for Br- ions . The coordination analysis was performed with help of the random Voro noi polyhedra and the coordination number distributions were calculate d on a basis of the O'Keeffe definition. The dynamical properties calc ulated in the simulation include the velocity autocorrelation function s, vibrational spectra of ions and the diffusion coefficients.