Crystallographic Design of Intercalation Materials

In this talk, I will share some of our ongoing work to enhance the lifespans of lithium battery materials. We recently demonstrated how film straining of intercalation electrodes can circumvent its structural degradation upon repeated cycling. While suppressing chemo-mechanical degradation has been a longstanding problem; our paper initiates a new line of research by using mechanical stress states to regulate the energy landscape in intercalation materials and to thus improve their lifespans [1]. In a more recent work, we draw inspiration from shape memory alloys to design microstructures that mitigate degradation in intercalation materials. We have developed a theoretical framework that predicts structural transformation pathways of intercalation materials and identifies candidate compounds that approximately satisfy geometric constraints to form shape-memory-like microstructures [2]. Overall, our research aims to establish a theoretical and computational framework to accelerate the discovery and development of energy-related materials. References [1] Zhang, D., Sheth, J., Sheldon, B.W., & Balakrishna, A.R. (2021). Film strains enhance the reversible cycling of intercalation electrodes. Journal of the Mechanics and Physics of Solids, Volume 155, 10455 [2] Balakrishna, A.R. (2022). Crystallographic design of intercalation materials. arXiv preprint arXiv:2204.04525, 2022