Abstract
ABSTRACTStructure and dynamics of liquid aluminosilicate (Al2O3–2SiO2, abbreviated as AS2) are investigated by molecular dynamics (MD) simulation and visualisation. The local structural characteristics are analysed via topology statistics of basic structural units TOn and OTm (T = Si, Al; n = 3, 4, 5, 6; m = 2, 3, 4, 5). The amount distribution as well as spatial distribution of the basic structural units under compression is also clarified. Regarding the intermediate range order, the amount and spatial distribution of all types of OTm linkages as well as the bond statistics (corner-, edge-, and face-sharing) between two adjacent TOn units are investigated in detail. The self-diffusion of Si, Al, and O is calculated via mean square displacement (MSD). The anomalous diffusion is explained in detail in relationship to structural characteristics. The structural and dynamical heterogeneities, micro-phase separation, and liquid–liquid phase transition are also discussed in this work.
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