Abstract
38Al2O3•(62-x)CaO•xRO(R:Sr,Ba) glasses were studied by means of molecular dynamics simulation with empirical potentials to understand the reason of enhancing the glass-forming ability of the calcium aluminate glasses by additions of SrO or BaO. We have been investigated at different concentration of RO(R:Sr,Ba). Information such as the non bridging oxygen(NBO), bridging oxygen(BO), Qn species, and ring size distribution derived by MD simulations have been used in order to confirm the hypothesis that the glass-forming ability of the calcium aluminate glasses is directly related to the coordination variation of the Al ions.The structure of the glass was analyzed and the results compared to that found experimentally using neutron diffraction. The X-ray photoelectron spectroscopy(XPS) was used to study NBO/BO ratios of 38Al2O3•(62-x)CaO•xRO(R:Sr,Ba) glasses with RO(:Sr,Ba) concentration .The viscosity was calculated to diffusion coefficient by Stokes–Einstein relation equation. And the intermediate range order of structure was analyzed into ring size distribution(RDS).
