MD-simulations of silica, glasses and small particles
Abstract
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K. Scheerschmidt
Starting from MD simulated sodium silicate glasses (generated and relaxed as described above in the topic) optical properties are determined by cutting and separating small substructures, rearranging the free bonds to fulfill periodic boundary conditions and apply quantum mechanical methods to calculate wave functions and the optical properties.
Fig. 1 shows a typical silicate glass with Ag ions (brown) included and relaxed with empirical MD.
Fig. 2 shows the optical spectra calculated with CASTEP: R=reflection coefficient, abs=absorption coefficient, Epsilon=complex dielectric constant, n=refractive index, k=relative absortion coefficient.