MOLECULAR DYNAMICS SIMULATION OF STRUCTURAL PROPERTIES OF Al2O3-SiO2-CaO OXIDE DURING THE COOLING PROCESS

DOI: 10.18173/2354-1059.2024-0020

Tóm tắt

The change of structural properties of Al2O3-SiO2-CaO oxide during thecooling process was studied using the molecular dynamic simulation. Themicrostructures of the sample were investigated through the radial distributionfunction (RDF), coordination number (CN), and bond angle (BA) distribution. Theresults show a structural change from the liquid state to the amorphous state whenthe 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 temperatureand dominates at 300 K.