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An ab initio molecular dynamics simulation of liquid FeO-SiO2 silicate system with sulphur dissolving.docx (1.9 MB)

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

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journal contribution
posted 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.

History

Citation

Metallurgical and Materials Transactions B volume 52, pages3346–3353 (2021)

Author affiliation

School of Engineering

Version

  • AM (Accepted Manuscript)

Published in

Metallurgical and Materials Transactions B

Volume

52

Issue

5

Pagination

3346–3353

Publisher

Springer

issn

1073-5615

eissn

1543-1916

Copyright date

2021

Available date

2022-07-01

Language

English