MOLECULAR-DYNAMICS INVESTIGATIONS OF SILVER DIFFUSION IN GLASS

Ion-exchanged sodium silicate glasses are studied by means of molecula r dynamics computer simulations with empirical potentials. The sodium is partly exchanged by silver. This results in the generation of Ag pa rticles after reduction of the Ag ions and subsequent annealing. The t heoretical calculations investigate the modification of the glass stru cture and especially by the diffusion processes and mechanisms. A quan titative analysis of the diffusion is performed by calculating and int erpreting the mean square displacement, as well as the velocity autoco rrelation functions. The validity of these results is supported by lon g time simulations. (C) 1998 Elsevier Science B.V. All rights reserved .