Abstract
The surface structure of liquid and amorphous aluminosilicate nanoparticles of compositionAl2O3·2SiO2 has been investigated in a model of different sizes ranging from 2.0 to 5.0 nm withthe Born–Mayer type pair potential under non-periodic boundary conditions.Models have been obtained by cooling from the melts at a constant density of2.6 g cm−3 via molecular dynamics (MD) simulation. The surface structure has been investigated viathe coordination number, bond-angle distributions and structural point defects.Calculations show that surface effects on surface static and thermodynamic properties ofmodels are significant according to the change in the number of Al atoms in the surfacelayers. Evolution of the local environment of oxygen in the surface shell of nanoparticlesupon cooling from the melt toward the glassy state was also found and discussed.In addition, the nanosize dependence of the glass transition temperature waspresented.
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