Understanding Ionic Conduction and Energy Storage Materials with Bond-Valence-Based Methods

The analysis and prediction of ion transport in solids from static and dynamic structure models has become an interesting application for the bond valence approach. Specific adaptations of the bond valence approach for this application area are discussed, and the resulting predictions are compared to those from alternative screening approaches. A particular advantage is that the bond-valence-based approach can be applied to both crystalline and glassy solids and that the level of computational effort can be easily adjusted to the level of detail required in the prediction from static pathway models for screening purposes to bond-valence-based molecular dynamics simulations for analyzing the coupling between the migration of the mobile species and rearrangements in the immobile substructure.