COMPUTATION ACCELERATED DESIGN OF MATERIALS AND INTERFACES FOR SOLID-STATE BATTERIES
Presented by Professor Yifei Mo
Department of Materials Science and Engineering,
University of Maryland, College Park
All-solid-state Li-ion battery based on solid electrolytes is a promising next-generation battery technology with high energy density, intrinsic safety, long cycle life, and wide operational temperatures. However, multiple challenges, such as low ionic conductivity of solid electrolytes and poor interfacial compatibility at the solid electrolyte-electrode interfaces, are impeding the development of this new battery technology. To resolve these materials challenges, we develop and leverage an array of computation techniques to provide unique materials insights into the fundamental materials limitations and to establish general design principles of materials and solid interfaces. Our first-principles atomistic modeling studies reveal the origin of ultra-fast Li+ diffusion in lithium super-ionic conductors. On the basis of the newly gained understanding, we establish design principles for fast ion-conductor materials and demonstrate these design principles for the computation discovery and design of new lithium super-ionic conductors. In addition, we developed thermodynamic calculations based on the materials-genome database for investigating the compatibility of heterogeneous interfaces between solid electrolytes and electrodes. Key factors affecting the compatibility of the solid electrolyte-electrode interfaces are identified, and interfacial design strategies are proposed from our thermodynamic computation. The demonstrated computation capabilities represent a transferable model in designing new materials and interfaces for emerging technologies.
Professor Yifei Mo is an Associate Professor of Materials Science and Engineering at the University of Maryland, College Park, USA. Dr. Mo’s research aims to advance the understanding, design, and discovery of engineering materials through cutting-edge computational techniques. His current research projects target critical materials problems in energy storage and conversion technologies, with current emphases on beyond Li-ion and all-solid-state batteries. Dr. Mo obtained his B.S. degree in Physics from Peking University and Ph.D. degree in Materials Science from the University of Wisconsin, Madison, USA (2005-2010). He performed his postdoctoral research at Massachusetts Institute of Technology (2010-2013). His research has been published in peer-reviewed journals including Nature, Nature Materials, Nature Communications, Journal of the American Chemical Society, Advanced Energy Materials, Joule, Angewandte Chemie, Nano Letter, Chemistry of Materials, and Physical Review B, etc.