Modeling of Nano-architected Electrodes with Elastic Instabilities: The Role of Buckling on Electrochemical Performance

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The development of next generation lithium-metal electrodes can revolutionize the energy storage industry as the theoretical energy density of these materials greatly overshadows current battery capabilities. In practice, however, the high-volume expansion of the host material due to lithium insertion/reaction results in large deformations and loads which can cause fracture, pulverization, and eventually device failure. This award will support research towards investigating the use of elastic instabilities, such as buckling, in the design of nano-architected battery electrodes. This research will promote the electrochemo-mechanical sciences by elucidating the way buckling can improve electrochemical and mechanical battery performance, and the degree of improvement. Critically, this research will enable experimentalists to rapidly prototype and test next generation electrodes as well as provide a clear guideline as to the potential benefits of these designs. Finally, the research performed is not restricted to Li-Ion electrodes but can improve our understanding of several chemo-mechanical systems such as systems for catalysis and solid oxide fuel cells amongst others, which will advance the national health, prosperity, and welfare. The research will have a broad impact on U.S. education where it will aid in the training of a diverse group of next generation undergraduate and graduate students with a multi-disciplinary understanding of mechanics of solids and electrochemistry. The training of such future scientists is critical to the U.S. energy industry. Finally, the award will support outreach to underrepresented K-12 students through the development of hands on experiments on the physics, manufacturing, and deployment of Li-Ion batteries for clean energy storage.The development of next-generation Li-Ion electrodes relying on lithium-metals will necessarily require the means of accommodating the large deformations which are incurred by these materials during the lithiation process. Elastic instabilities, in particular buckling, is one possible mechanism whereby deformation of the material can be accommodated with limited generation of stresses. At present, however, there is no numerical tool to enable the rational design of nano-architected electrodes that buckle. Our approach will make use of two types of model: i) a detailed three-dimensional, fully-coupled finite element model which accurately resolves the transient behavior of these complex systems under experimentally accurate electrochemical boundary conditions, and ii) a simplified reduced order model which integrates enough physics to provide a reasonably accurate estimation of the electrochemical performance at a fraction of the computational cost. These models will be experimentally validated and applied towards developing novel designs and design guidelines for nano-architected electrodes which buckle.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.