Static Energy Hypersurface Mapping Of Potassium Cations In Potassium Silicate Glasses

The structure of 5K20.95Si02 and 15K2O.85.Si02 glasses were obtained with the help of molecular dynamics. Semi-quantitative migration characteristics were obtained from the static sections of energy hypersurfaces, constructed for displacements of individual potassium ions from their equilibrium positions. The method of analysis of the full set of static energy maps, engaging the calculation of migrating activation energy distribution, was developed. Due to the static character of mapping, the obtained activation energies were shifted towards higher values with respect to experimental findings.