An all solid state thin film lithium ion battery will be designed supported by our results from computational thermodynamics and kinetics. The electrochemical-thermodynamic properties of the individual materials and the cells will be investigated by key experiments. The anode materials are MA-Al-Si alloys (MA: all 3d elements). The atomic and electronic structures of these amorphous anodes will be systematically explored and the diffusivity of Li will be determined using ab initio molecular dynamics. The materials and cell design criteria are high Li mobility and low volume expansion. Based on this quantum mechanically guided design proposal, we will synthesize combinatorial thin films of the ternary compounds and verify the predicted data. These activities are complemented by CALPHAD-type modeling of electrochemically active phases. Experimental research on materials thermodynamic key properties such as enthalpies, heat capacities and phase transformations are planned. Combinatorial thin film deposition will be applied to efficiently study the correlation between chemical composition, crystal structure, microstructure, phase stability and electrochemical properties. These correlations constitute the experimental database for thermodynamic and kinetic modelling. The outcome of these examinations will be practical information on functionality, reproducibility and stability of cells, which will also provide input to improve the theoretical description in iterative steps.

Subproject 1 (Prof.Schneider)

Subproject 2 (Prof.Seifert)