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

• Published in: Metallurgical and materials transactions. B, Process metallurgy and materials processing science Process metallurgy and materials processing science, 2021-10, Vol.52 (5), p.3346-3353
• Main Authors: He, Xiaobo, Ma, Sida, Wang, Lijun, Dong, Hongbiao, Chou, Kuochih
• Format: Article
• Language: English
• Subjects: Bonding strength; Characterization and Evaluation of Materials; Chemical bonds; Chemistry and Materials Science; Covalent bonds; Desulfurizing; Iron; Materials Science; Mathematical analysis; Metallic Materials; Metallurgy; Molecular dynamics; Nanotechnology; Original Research Article; Silicon dioxide; Simulation; Slag; Structural Materials; Sulfur; Sulfur content; Surfaces and Interfaces; Temperature; Thin Films
• ISSN: 1073-5615; 1543-1916
• DOI: 10.1007/s11663-021-02263-x

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·SiO 2 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·SiO 2 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·SiO 2 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·SiO 2 silicate.