Silver clustering in sodium silicate glasses: a molecular dynamics study

Abstract

Molecular dynamics (MD) computer simulations with empirical potentials are applied to model the structure of sodium silicate glasses and the mobility of metallic particles enclosed. The particles are assumed to be generated by the Na–Ag ion-exchange, reducing the Ag ions and subsequent annealing. The theoretical investigations consider the modification of the glass structure owing to the ion exchange as well as the migration and clustering of the silver particles. Moreover, from the study of the migration processes we refine the empirical potentials applied to MD simulations and subsequent high resolution electron microscope (HREM) image calculations.