Smoothed-Boundary-Method Electrochemical Simulation Framework for Battery Materials

Katsuyo Thornton
University of Michigan

Li-ion batteries operate via the electrochemical processes that take place in their electrodes. These processes include transport of Li in the electrode particles, transport of electrons in conductors, transport of ions in the electrolyte, and the electrochemical reaction at the electrode-electrolyte interfaces. The geometries of the electrodes are also extremely complex. In this work, we use an innovative numerical method to simulate the coupled electrochemical processes in very complex electrode microstructures. Two examples are selected to demonstrate our highly automated smoothed-boundary-method electrochemical simulation framework. In the first example, a complex cathode microstructure experimentally acquired from a commercial LiCoO2 battery is directly used as our input geometry, along with experimentally measured material properties as our simulation parameters. The simulations not only reveal the detailed local concentration and morphological evolution within the complex cathode structure, but also predict the electrochemical behavior of the cell. In the second example, we use our simulations to investigate the evolution of phase morphologies in single-crystal LiFePO4 nano- and micron-sized cathode particles.

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