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Abstract

When two materials interact, the processes between the phases determine the overall properties of the new material. Pivotal interface phenomena are diffusion and redistribution of particles. This is especially of interest in lithium ion batteries where the interfacial kinetics determine the battery performance and impact cycling stability. Hence, a simulation tool to investigate these processes is of fundamental interest. A new phase field model was developed in the OpenPhase framework. This model links atomistic processes to the meso scale behavior by the so-called "interface permeability’". The model was validated with experimental data from diffusion couples. Calculations of the concentration profiles of the species at the electrode-electrolyte interface are reported. Active particle size, morphology and spatial arrangement were put in correlation with diffusion behavior for use in reverse engineering. Furthermore, relationships between the interface permeability and electrochemical bulk properties are shown.