Characterization of fabrication-microstructure-property relationships for polymer-based battery materials, combining tomographic 3D imaging with modeling and simulation

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The 3D morphology of battery electrodes is vital for their performance and degradation. Ensuring simultaneous ionic and electric conductivity throughout the electrode requires a stable hierarchical 3D structure on micro- and nanometer scales. Thus, a detailed knowledge of the morphology and its impact on the functional properties of electrodes is indispensable for improving the electrochemical performance of polymer-based batteries. This project aims to understand how to design polymer-based battery electrodes with an optimized 3D morphology, which leads to an improved electrochemical performance including degradation stability. Building on the results of the first funding period, a wide variety of materials provided by various partners within SPP 2248 will be measured using focused ion beam (FIB) tomography, synchrotron-based micro-tomography and, in addition to the first funding period, nano-tomography. Particular attention will now be paid to operando measurements to better understand electrolyte filling and degradation phenomena caused by cyclic aging. The 3D and 4D image data from HZB is then analyzed statistically at UU to quantify morphological changes. Moreover, segmented image data is used as basis for developing parametric stochastic models of electrode morphology using tools from stochastic geometry, which allow for the generation of digital twins, i.e., the simulation of structures that are statistically equivalent to the measured electrodes. By a systematic variation of the model parameters, a wide spectrum of virtual, but realistic electrode structures will be generated just at the cost of computer simulations, which have not yet been manufactured. This lays ground for extensive virtual scenario analyses, called virtual materials testing. Tomographically measured as well as simulated electrode morphologies are then used as an input for spatially-resolved physics-based simulations of electrochemical properties at HSU. By combining the knowledge of the manufacturing parameters with the resulting electrode morphology and the corresponding electrochemical performance, quantitative fabrication-microstructure-property relationships will be established. In this way, methods from 3D and 4D imaging in combination with a data-driven modeling and simulation approach allows for the generation of structuring recommendations that support the design of polymer-based battery electrodes with an optimized electrochemical performance.