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Molecular Dynamics Study of the Structural Properties with Varying B2O3/SiO2 Ratios in the System CaO–SiO2–B2O3

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8th International Symposium on High-Temperature Metallurgical Processing

Part of the book series: The Minerals, Metals & Materials Series ((MMMS))

Abstract

The structural properties for ternary molten CaO–SiO2–B2O3 system with varying B2O3/SiO2 ratios at a fixed CaO content were calculated by molecular dynamics (MD) simulation. The simulation results revealed that with the increasing of B2O3/SiO2 mol ratio, the bond length of B-O was approximately constant at 1.35 Å, and the coordination number for B (CNB-O) was observed to vary from 3.40 to 3.51, and the average angle of O-B-O increases from 105° to nearly 120°, implying that the geometric stability of structure is reducing sharply. Also Q3 and Q4 tetrahedral species (tetrahedron with three and four bridging oxygens respectively) decrease with the increasing of B2O3/SiO2 mol ratio, and the proportion of (Q3 + Q4) decrease linearly from 0.6 to nearly 0, suggesting that B2O3 may behave as a network-breaking basic oxide in the CaO–SiO2–B2O3 system.

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Acknowledgements

This work was financially supported by National Natural Science Foundation of China (grant No. 51574051).

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Authors and Affiliations

  1. College of Materials Science and Engineering, Chongqing University, Chongqing, 400044, China

    Xiao-Ping Liang, Wei-Tong Du & Yu Wang

Authors
  1. Xiao-Ping Liang
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  2. Wei-Tong Du
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  3. Yu Wang
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Corresponding author

Correspondence to Xiao-Ping Liang .

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Editors and Affiliations

  1. Michigan Technological University , Houghton, Michigan, USA

    Jiann-Yang Hwang

  2. Central South University , Changsha, Hunan, China

    Tao Jiang

  3. Proval Partners SA , Lausanne, Switzerland

    Mark William Kennedy

  4. Istanbul Technical University , Istanbul, Turkey

    Onuralp Yücel

  5. Dept of Materials Science and Eng, Carnegie Mellon Univ Dept of Materials Science and Eng, Pittsburgh, Pennsylvania, USA

    P. Chris Pistorius

  6. Universidade Federal de Minas Gerais , Belo Horizonte, Brazil

    Varadarajan Seshadri

  7. The University of Queensland , Brisbane, Australia

    Baojun Zhao

  8. RHI AG , Leoben, Austria

    Dean Gregurek

  9. Atilim University , Ankara, Turkey

    Ender Keskinkilic

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Liang, XP., Du, WT., Wang, Y. (2017). Molecular Dynamics Study of the Structural Properties with Varying B2O3/SiO2 Ratios in the System CaO–SiO2–B2O3 . In: Hwang, JY., et al. 8th International Symposium on High-Temperature Metallurgical Processing. The Minerals, Metals & Materials Series. Springer, Cham. https://doi.org/10.1007/978-3-319-51340-9_73

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