Stochastic Langevin dynamics is employed to simulate correlated charge carrier diffusion in framework solid electrolytes. We include realistic coulombic ion-ion interactions, as well as static and dynamic effects of the framework lattice. Ionic conductivity and correlation factors are calculated for several model systems. These transport properties characterize the diffusion mechanism as either liquid-like or correlated hopping. For systems in which the charge carrier density is incommensurate with the period of the lattice, ionic motion can be either liquid-like or hopping depending on the system parameters. The transition from correlated hopping to liquid-like diffusion induced by variation of these parameters is discussed.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Energy Engineering and Power Technology
- Materials Chemistry
- Condensed Matter Physics