An Ab Initio Molecular Dynamics Simulation of Liquid FeO–SiO₂ Silicate System with Sulfur Dissolving

The desulfurization mechanism is of great significance to quality improvement in metallurgical process. In this work, the structural features, chemical and dynamical properties of the liquid FeO·SiO₂ were calculated under 2000 K through ab initio molecular dynamics simulations. Further calculation of desulfurization was conducted based on the structural evolution information. The results showed that the liquid FeO·SiO₂ is primarily constituted by Si–O and Fe–O bonds, with the former being strong covalent bonds, while the latter showing the feature of ionic bonding. Bader charges analysis indicated that Fe and O have a wide range of charge states, while that of Si is relatively concentrated. It is found that the sulfur atom that is incorporated into the liquid FeO·SiO₂ tends to form a stable bonding structure with three iron atoms, and the Si–S bond seems to be unstable thus, unable to exist in the S-doped FeO·SiO₂ silicate.