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Project 5 – Theory of energy landscapes and ion transport in amorphous materials

PI: Prof. Dr. Philipp Maass, Osnabrück

Summary

Ion transport in amorphous materials is of vital interest for manyapplications. In particular glassy electrolytes can be tailored to specific needs because of a high flexibility in their chemical compositions. They find applications in batteries, smart windows, super-capacitors, optical wave guides, sensors, and others. This project aims at developing theoretical methods to construct energy landscapes for the ionic motion in glassy materials and to predictionic transport properties such as conductivities and their activation energies based on this landscape construction. The reliability of the theoretical developments will be checked against experimental observations. Specific objectives are the modelling of concentrations of chemical units building the glassy network and of spatial charge distributions derived from these network forming units, calculations of various ionic transport quantities by means of kinetic Monte Carlo and molecular dynamics simulations in combination with analytical methods, and an analysis of the impact of the concentration of non-occupied ion sites and of the Coulomb interaction between mobile ions on the ion dynamics.