Abstract
Structure of amorphous Al2O3 has been investigated by the Molecular Dynamics (MD) method. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with the BKS pair potentials. Structure of amorphous models agrees reasonably well with experiment. The microstructure of systems has been analyzed through partial radial distribution functions, coordination number distributions, pore distributions, bond-angle distributions and interatomic distances. Temperature dependence of these distributions was obtained. Calculations show that, in amorphous Al2O3 model with real density at 3.095g/cm3, there is a short-range order dominated by distorted AlO4 tetrahedron, in agreement with Lamparter's experiment. When the density of model increases from 3.095 to 4.20g/cm3, we found the structural transformation from a tetrahedral to an octahedral network. We also present the effects of MD run time on the structure of models.
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