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The Effect of FeO on Transport Properties of Dephosphorization Slag from Microstructure: A Molecular Dynamics Simulation Study

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Abstract

Since CaO–SiO2–P2O5–FeO is one of the essential slag systems in metallurgical processes, it is important to explore its structure and transport properties for efficient dephosphorization. Molecular dynamics simulations were used to examine the effect of FeO on the structure and transport properties of CaO–SiO2–P2O5–FeO slag in this work. The analysis revealed that the coordination numbers of Ca–Si and P–Ca decreased from 4.3 to 2.66 and 8.12 to 5.88, respectively, with increasing FeO. The release of Ca2+ from the calcium silicate and calcium phosphate phases by the network modifier Fe2+ led to the transformation of high-temperature to low-temperature minerals. Simultaneously, the bond angle of Si–O–Si grows from 151.74° to 156.43°, and the [SiO4] network structure is in a metastable state. The formation of a low-temperature mineral phase and a low-stability structure reduces the viscosity of dephosphorization slag. Fe2+ increases the self-diffusion rate of Ca2+, which facilitates the dephosphorization reaction.

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Acknowledgements

The authors deeply appreciate the financial support received from the National Natural Science Foundation of China (51874094, U1908225).

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Authors and Affiliations

  1. Key Laboratory of Ecological Metallurgy of Multi-metal Intergrown Ores of Ministry of Education, Northeastern University, Shenyang, 110819, Liaoning, China

    Han Yang, Yan Liu, Xingyuan Wan, Ting-an Zhang, Shengnan Lin & Kun Wang

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  1. Han Yang
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  2. Yan Liu
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Correspondence to Yan Liu.

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Yang, H., Liu, Y., Wan, X. et al. The Effect of FeO on Transport Properties of Dephosphorization Slag from Microstructure: A Molecular Dynamics Simulation Study. Trans Indian Inst Met 76, 3165–3173 (2023). https://doi.org/10.1007/s12666-023-02967-5

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