Visualizing The Glassy Network Of The Mullite System (3Al₂O₃.2SiO₂) Under Densification

Lan Mai Thi*, Nhan Nguyen Thu, Hong Nguyen Van

School of Engineering Physics, Hanoi University of Science and Technology, Hanoi 1000, (VIETNAM)

PAGE NO: 108-121

ABSTRACT – DOI: https://dx.doi.org/10.47204/EMSR.4.2.2023.108-121

We have studied the structure of the Mullite model (3Al₂O₃.2SiO₂) at 600 K with the density/pressures changing in a wide range. Eight models in 0-30 GPa pressure range have been constructed by molecular dynamic (MD) simulation. The structural phase transition was investigated via the analysis the short-range order and the intermediate-range order structure. The local structure environment evolution was clarified through the distribution of nearest neighbor and network topology. The topology of basic structure units was determined via bond angle- and bond length-distribution. The network structure and polymerization degree were clarified via oxygen bond types such as bridging oxygens (BO), non-bridging oxygens (NBO), tricluster-oxygen. Especially, advanced graphical techniques were applied for visualizing the glassy network to get insight into the structural rearrangement process under densification. The heterogeneity in structure, composition and density also discuss in this work.