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The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System: A Molecular Dynamics Study

  • Recent Advances in Multicomponent Alloys and Ceramics
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Abstract

FeO and Fe2O3 represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe2O3 on the structure and properties of SiO2-CaO-Al2O3-FeO (Fe2O3) systems. The bond length and coordination number (CNs) of Si-O bond are almost not affected by FeO (Fe2O3), but FeO and Fe2O3 have opposite effects on the CNs of Al-O bond. The more the Fe3+ ion is, the closer the CN is to 4. The ability of Fe3+ ions to reduce bridging oxygen (BO) is greater than that of Fe2+ ions, while non-bridging oxygen (NBO) and free oxygen (FO) show an opposite trend. In the same way, the influence of Fe atomic numbers of different valence on BO, NBO and FO is similar to that of FeO (Fe2O3) on BO, NBO and FO. The total diffusion coefficient and viscosity of the system increase with the addition of iron oxide.

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Acknowledgements

The authors acknowledge the financial support of the the National Natural Science Foundation of China (51974019, 51804025 and 51774032), the Chinese Fundamental Research Funds for the Central Universities (FRF-TP-20-005A2), the National Key Research and Development Program of China (2017YFB0304300&2017YFB0304303), and the financial support from the Young Elite Scientist Sponsorship Program by CAST (YESS20210090). Computations were performed on the Niagara supercomputer at the SciNet HPC Consortium in the Compute/Calcul Canada national computing platform. SciNet is funded by the Canada Foundation for Innovation under the auspices of Compute Canada, the Government of Ontario, Ontario Research Fund—Research Excellence, and the University of Toronto. The authors acknowledge the technical support of Prof. Mansoor Barati of the University of Toronto.

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Authors and Affiliations

  1. School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, 30 Xueyuan Rd., Haidian District, Beijing, 100083, People’s Republic of China

    Shufang Ma, Kejiang Li, Jianliang Zhang, Chunhe Jiang, Zhisheng Bi & Minmin Sun

  2. School of Materials Science and Engineering, Chongqing University, Shapingba District, Chongqing, 400044, People’s Republic of China

    Shan Ren

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  1. Shufang Ma
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Ma, S., Ren, S., Li, K. et al. The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System: A Molecular Dynamics Study. JOM 74, 4162–4173 (2022). https://doi.org/10.1007/s11837-022-05309-w

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  • DOI: https://doi.org/10.1007/s11837-022-05309-w

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