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Ceramics-Silikáty 66, (4) 480 - 488 (2022) |
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EFFECT OF THE CaO-MgO-Al₂O₃-SiO₂ GLASS COMPOSITION ON THE MICROSTRUCTURE AND RHEOLOGICAL PROPERTIES FROM A MOLECULAR DYNAMICS SIMULATION
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Gu Guoxuan 1, Li Sheng 2, Liu Xin 1, Yang Shengyun 1, Cao Yi 3, Qu Ya 1,Liang Xunmei 4, Chen Xianjing 5, Yue Yunlong 1,Kang Junfeng 1
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1 School of Materials Science and Engineering, University of Jinan, Jinan 250022, China
2 Qingyuan CSG new energy-saving materials Co. Ltd, Qingyuan 511500, China
3 School of Information Science and Engineering, University of Jinan, Jinan 250022, China
4 Shandong Road New Materials Co. Ltd, Taian 271000, China
5 Shandong Institute for Product Quality Inspection, Jinan, 250102, China
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Keywords: Molecular dynamics simulation, Glassy melts, Viscosity, Fragility, Structure
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By adjusting the ratio of SiO₂ /RO (R=Ca, Mg), this article studied the atomic structure of CaO-MgO-Al₂O₃-SiO₂ glassy melts by a molecular dynamics simulation. The Pair distribution function (PDF), Coordination number (CN), bridging oxygen (BO), non-bridging oxygen (NBO), and Qn were utilised to characterise the glass structure. The results indicated that the content of the bridging oxygen was decreased with the RO replacing the SiO2. The total content of Q⁴ in the tetrahedron changed significantly from 34.11% to 18.06%. Meanwhile, the NBO/T parameter increased from 1.298 to 1.555. In the corresponding viscosity test, the melting temperature, fitted by the MYEGA equation, also decreased with the decrease in the SiO₂ content, and the fragility value increased from 39.12 to 53.20. Finally, the fragility and NBO/T were linked to describing the relationship between the mid-range structure and the rheological property. Moreover, the analyses showed that they had a linear relationship. |
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doi: 10.13168/cs.2022.0044
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