An Ab Initio Molecular Dynamics Simulation of Liquid FeO-SiO2 Silicate System with Sulfur Dissolving
journal contributionposted on 2022-02-04, 16:55 authored by Xiaobo He, Sida Ma, Lijun Wang, Hongbiao Dong, Kuochih Chou
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.
CitationMetallurgical and Materials Transactions B volume 52, pages3346–3353 (2021)
Author affiliationSchool of Engineering
- AM (Accepted Manuscript)