Structure and Density Heterogeneities of the l-3Al2O3.2SiO2 System: Insight from Computer Simulation and Density-Based Spatial Clustering of Applications with Noise

The structural and density heterogeneity of the liquid 3Al2O3.2SiO2 (l-3Al2O3.2SiO2) system was studied using Molecular Dynamics (MD) and Monte Carlo (MC) simulations. The results showed that the structural phase transition occurred at an oxygen packing factor of approximately 0.58. At low pressure, TO4 structural units predominated while at high pressure, TO6 structural units became dominant. In addition, the Density-Based Spatial Clustering of Applications with Noise (DBSCAN) algorithm was applied to find regions with larger density than the average density in the model. These findings provide an in-depth understanding of the structure of the l-3Al2O3.2SiO2 system under compressive pressure. Keywords: Structural heterogeneity, OPF, high-density regions, DBSCAN.