Mathematical Design of Energy Materials

We live in a world where we find ourselves in constant need of better materials. Today, we have a need to not only discover materials with enhanced properties but to do them urgently—there is a need to establish a quantitative design framework to accelerate materials development. Finding these design principles is the focus of my research group. In this talk, I will share some of our ongoing work to enhance the lifespans of lithium battery materials. Specifically, I will discuss 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. Broadly, our research aims to establish a theoretical and computational framework to accelerate the discovery and development of energy-related materials.