Abstract
ABSTRACTIn this paper, we investigated the structure and dynamics of liquid Al2O3·2SiO2 (AS2) by molecular dynamics simulation and visualization of simulation data. The local structural characteristics are considered through topology statistics of basic structural TOn and OTm units (T is Si or Al; n = 3, 4, 5; m = 1, 2, 3). The amount of distribution, as well as the spatial distribution of basic structural units at higher temperature, is also clarified. The intermediate-range order structure, the amount and spatial distribution of all types of OTm linkages are investigated in detail. The self-diffusion of Si, Al and O atoms is calculated through mean square displacement. The variation of diffusion coefficients is explained in relation to the structural characteristics. The structural and dynamical heterogeneities and micro-phase separation are also discussed in this paper.
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