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

Authors

  • Le Van Vinh Faculty of Computer Science, Phenikaa University, Hanoi city, Vietnam; Phenikaa Research and Technology Institute (PRATI), A&A Green Phoenix Group, Hanoi city, Vietnam
  • Nguyen Thi Thao Faculty of Physics, Hanoi National University of Education, Hanoi city, Vietnam

DOI:

https://doi.org/10.18173/2354-1059.2024-0020

Keywords:

MD simulation, Al\(_2\)O\(_3\)-SiO\(_2\)-CaO oxide, cooling process, microstructures

Abstract

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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Published

28-06-2024