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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 56: Focus: Computational Methods for the Energy Transition: Paving the Road to Future Materials and Storage Systems - organized by Stephan Kramer and Jochen Zausch

CPP 56.2: Vortrag

Donnerstag, 4. April 2019, 15:30–15:45, H14

Optimizing the performance of batteries using digital material engineering — •Ilona Glatt, Fabian Biebl, Christian Wagner, and Andreas Wiegmann — Math2Market GmbH, Kaiserslautern, Germany

Key challenges to transform renewable energies into a reliable energy supply lie in optimizing its storage through increased performance of batteries. The battery performance is strongly influenced by the micro-structure of the battery materials. Thus, engineering better batteries depends on understanding the impact of the micro-structure on material properties. Here, we use the simulation software GeoDict to show such an optimization on a cathode, containing a blend of the active materials Lithium Nickel Cobalt Aluminum Oxide (NCA) and Lithium Cobalt Oxide (LCO). The starting point for the optimization is a 3d-scan of the NCA-LCO cathode. Using the import module of GeoDict, the structure is segmented into three materials: electrolyte, binder and active material. The two active materials cannot be discerned based on gray values alone. In a next step, the GrainFind module is used to assign each grain to be NCA or LCO based on its shape. The result is a fully segmented cathode material containing electrolyte, binder, NCA, and LCO. Next, we use GeoDict to run a battery charging simulation and to compute other important material properties such as pore-sizes, diffusivity, conductivity, tortuosity, and mechanical properties for this cathode. Finally, we focus on finding the optimal amount of binder in the cathode by varying its amount and running geometrical analyses and a charging simulation on the resulting structure.