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.

脱硫机理对冶金过程质量提升具有重要意义。在这项工作中，通过从头算分子动力学模拟计算了2000 K 下液态FeO·SiO ₂的结构特征、化学和动力学性质。根据结构演化信息进一步进行脱硫计算。结果表明，液态FeO·SiO ₂主要由Si-O和Fe-O键构成，前者为强共价键，后者为离子键。Bader电荷分析表明Fe和O的电荷态范围很广，而Si的电荷态相对集中。发现掺入液体FeO·SiO ₂中的硫原子倾向于与三个铁原子形成稳定的键结构，Si-S键似乎不稳定，因此无法存在于掺杂S的FeO中·SiO ₂硅酸盐。