Computer Simulation of Multicomponent Molten Metallurgical Slags

Resumo

Based on experimental data on density and an ionic bond model, we are the first to perform a molecular dynamics simulation of the multicomponent oxide–oxyfluoride metallurgical slag-forming SiO₂–CaO–Al₂O₃–MgO–CaF₂–Na₂O–K₂O–FeO system, to discuss the obtained results, and to compare them with reported experimental and calculated data. The developed computer model demonstrates a weak temperature dependence of the melt structure under study. The diffusion mobilities of fluorine and alkali metal ions are found to be higher than those of other elements.