Pham Tri Dung, Nguyen Quang Bau, Nguyen Thi Thu Ha, Mai Thi Lan

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This paper studies the structure of the Mullite system (3Al2O3.2SiO2) by Molecular Dynamics simulation (MDs) using the Born–Mayer–Huggins pair interaction and periodic boundary conditions. The simulation was performed with model of 5250 atoms at different pressure and at 3500 K temperature. The structural properties of the system were clarified through analysis of the pair radial distribution function, the distribution of coordination number, the bond angle and the link between adjacent TOx units.

Keywords: Molecular dynamics simulation, Mullite, structure, Al2O3-SiO2 system.


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