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Understanding the growth mechanism of SiO2 on the surface of FeSi clusters: an MD and DFT simulation study

  • Original Paper: Modelling, computational tools and theoretical studies of sol-gel and hybrid materials
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Abstract

Inorganic oxide insulating layers of SiO2 can improve the magnetic properties of FeSi soft magnetic material. Hence, this study explored the coating and growth mechanism of SiO2 by tetraethyl orthosilicate (TEOS) deposition through adsorption on FeSi clusters via molecular dynamics and spin-polarised density functional theory simulations. The results revealed that TEOS molecules were adsorbed on the surface of FeSi cluster mainly via the O in -O-Si (OC2H5)3 groups to Fe sites. The intermolecular interaction of TEOS contributed to the formation of multi-core Si-O structure. H+ free radicals frequently diffused and migrated on the FeSi cluster surface, promoting the growth of the crystal nucleus. Four-coordinated [SiO4]4− gradually transferred O to the FeSi cluster surface and formed [SiO3]2− and SiO2, which promoted the nucleation and growth of SiO2. The findings presented herein should effectively provide a scientific basis for policymaking in further application of SiO2 materials in the field of soft magnetic materials and those who are interested in the reaction mechanism of FeSi/SiO2 core-shell heterostructure materials.

Graphical abstract

Highlights

  • TEOS molecules mainly adsorbed to Fe atoms via -O-Si (OC2H5)3 groups.

  • Organic molecular clusters formed via TEOS intermolecular interactions contributed to the formation of multi-core Si-O structure.

  • Si agglomerated SiOx, H frequently diffused and migrated on the FeSi cluster surface and promoted nuclear growth.

  • Four-coordinated [SiO4]4− groups gradually transferred O to the FeSi cluster surface and formed [SiO3]2− and SiO2.

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Funding

This study was financially supported by the National Natural Science Foundation of China (grant number 51904002), Natural Science Foundation of Anhui Province (grant number 1908085QE190), Open Project of Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials (No. GFST2021KF07), and Major Program of Anhui Department of Education (No. KJ2019ZD07).

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Authors and Affiliations

  1. Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials (Anhui University of Technology), Ministry of Education, Maanshan, 243002, China

    Huaqin Huang, Mingyang Li & Zhaoyang Wu

  2. School of Metallurgical Engineering, Anhui University of Technology, Maanshan, 243002, China

    Rui Wang, Ran Chen, Qingyu Hou & Zhenyi Huang

  3. Maanshan Shenma Machinery Manufacturing Co, LTD, Maanshan, 243002, China

    Qingyu Hou & Zhaoyang Wu

Authors
  1. Huaqin Huang
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  2. Rui Wang
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  3. Ran Chen
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  4. Mingyang Li
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  5. Qingyu Hou
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  6. Zhaoyang Wu
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  7. Zhenyi Huang
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Contributions

All authors contributed to the study conception and design. Writing (original draft), formal analysis and investigation was performed by HH; investigation and methodology were performed by RW and RC; writing (review and editing) was performed by ML; software and supervision was performed by QH; methodology and project administration was performed by ZW; project administration was performed by ZH. All authors read and approved the final manuscript.

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Correspondence to Zhaoyang Wu or Zhenyi Huang.

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Huang, H., Wang, R., Chen, R. et al. Understanding the growth mechanism of SiO2 on the surface of FeSi clusters: an MD and DFT simulation study. J Sol-Gel Sci Technol 102, 335–342 (2022). https://doi.org/10.1007/s10971-022-05760-w

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  • DOI: https://doi.org/10.1007/s10971-022-05760-w

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