CAREER: Electro-Chemo-Mechanics of Multiscale Active Materials for Next-Generation Energy Storage

This Faculty Early Career Development (CAREER) grant will support integrated research, education, and outreach efforts to advance the field of mechanics for energy storage materials. In modern society, rechargeable batteries dominate the energy storage landscape, from portable electronics to electric vehicles. However, current microparticle-based battery technologies are insufficient for efficient, affordable, and safe energy storage. Advances in nanotechnology have spurred interest in deploying nanoparticles as battery electrodes. However, there are problems associated with nanoparticles that need to be overcome before the battery industry would use them over microparticles. A way forward lies in utilizing multiscale active materials to leverage the advantages of both worlds (micro and nano). The goal of this research is to gain fundamental knowledge of the interrelated electrical, chemical, and mechanical behaviors of multiscale active materials. These materials incorporate microscale particles with built-in nanoscale features. This project will develop an integrated atomistic simulation and machine learning framework to discover the optimal multiscale active materials for next-generation energy storage, which is urgently needed to advance the US economy, prosperity, welfare, and defense. The integrated outreach and educational activities will provide research opportunities for underrepresented community college students in partnership with the Louis Stokes Alliances for Minority Participation program. Workshops for elementary teacher trainees will provide STEM content to promote science among lower-grade students. Additionally, free online workshops related to this research will benefit the worldwide mechanics research community. Nanomaterials-based battery electrodes offer several advantages: high rate, power density, gravimetric capacity, superior fracture toughness, and fatigue resistance. However, the industry has been resistant to replace microstructured electrodes with nanostructured counterparts. Nanomaterials-based batteries have low volumetric capacity, reduced coulombic efficiency, and high cost. The transformative solution to address this issue lies in multiscale active materials. These materials can be either engineered (assembly of nanoparticles into microparticles) or natural (micrometer-scale materials naturally endowed with nanoscale tunnels). However, various computational and experimental challenges have impeded research progress in this area. This project aims to overcome these challenges through four integrated objectives: (i) studying the interfacial mechanics in engineered multiscale materials, (ii) determining electrode/electrolyte stability and solid electrolyte interface formation, (iii) investigating stress, fracture, and voltage variation within electrodes during charge/discharge cycles, and (iv) utilizing data from the first three objectives to train recently developed Modified High Dimensional Neural Networks for novel multiscale materials exploration. The Non-Local Long-Range Charge Transfer will be implemented for accurate charge calculation and correct force and stress analysis. Tasks will be experimentally validated with colleagues. The project will generate fundamental knowledge to advance the field of mechanics of energy storage materials.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.