MOLECULAR DYNAMICS SIMULATION OF STRUCTURAL PROPERTIES OF Al2O3-SiO2-CaO OXIDE DURING THE COOLING PROCESS
DOI:
https://doi.org/10.18173/2354-1059.2024-0020Keywords:
MD simulation, Al\(_2\)O\(_3\)-SiO\(_2\)-CaO oxide, cooling process, microstructuresAbstract
The change of structural properties of Al2O3-SiO2-CaO oxide during the cooling process was studied using the molecular dynamic simulation. The microstructures of the sample were investigated through the radial distribution function (RDF), coordination number (CN), and bond angle (BA) distribution. The results show a structural change from the liquid state to the amorphous state when the sample is cooled from 4000 K to 300 K. The glass transition occurs at Tg = 1585 K. The fraction of AlO4, CaO6, and SiO4 units increases with decreasing temperature and dominates at 300 K.
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