Molecular dynamics investigations of silver diffusion in glass

Abstract

Ion-exchanged sodium silicate glasses are studied by means of molecular dynamics computer simulations with empirical potentials. The sodium is partly exchanged by silver. This results in the generation of Ag particles after reduction of the Ag ions and subsequent annealing. The theoretical calculations investigate the modification of the glass structure and especially by the diffusion processes and mechanisms. A quantitative analysis of the diffusion is performed by calculating and interpreting the mean square displacement, as well as the velocity autocorrelation functions. The validity of these results is supported by long time simulations.