Modelling ion conduction pathways by bond valence pseudopotential maps

Bond valence models of ion conduction pathways are utilized to elucidate the conduction mechanism in crystalline and amorphous silver ion conductors. For ion conductors with a moderate degree of disorder the crystallographically determined average structure sufficiently approximates the required local structure model. The bond valence mismatch required to construct an infinite bond valence pathway is related to the activation energies for a long-range silver ion conduction. For structurally disordered and amorphous ion conductors local structure models are derived from the crystallographic data by force-field techniques (e.g. by molecular dynamics simulations) and by the Reverse Monte Carlo method. The influence of the local coordinations on the mobility of the silver ions is investigated by a statistical evaluation of the resulting bond valence pathway clusters. (C) 2000 Elsevier Science B.V. All rights reserved.