Computer Simulation of the Structure of Multicomponent Oxide–Fluoride Melts

Abstract

Based on experimental data on density, molecular dynamics simulation of multicomponent oxide–fluoride melts SiO₂–CaO–Al₂O₃–MgO–CaF₂–Na₂O–K₂O–FeO in the approximation of the ionic bond model has been performed for the first time. The simulation results were discussed and compared with published experimental and calculated data. The obtained model suggested that the temperature dependence of the structure of the studied melt is weak. The diffusion mobility of fluoride ions and alkali metal ions was found to exceed that of the other ions. It was shown that the computer model provides adequate information on the structure of a melt of a certain chemical composition and also gives quite a realistic pattern of the atomic structure of a molten slag, which, in main parameters, agrees well with diffraction experiment data.