Understanding the Electro-Chemo-Mechanical Coupling in Battery Materials Through Simulations
Abstract
Numerical simulations can facilitate understanding of the mechanisms underlying material performance and provide guidance for their design. Microstructure-scale and macro-scale modeling often provides predictions of how materials perform under realistic conditions that are directly comparable to measurements. In electrochemical phenomena such as lithiation and delithiation in rechargeable batteries and corrosion, the simulations provide an effective approach for studying their dynamics when coupled with other physics (electrochemistry, transport, mechanics, etc.), capturing the intricate interplay between these processes. In this talk, I will provide a few examples of such an approach, including. In rechargeable batteries, we consider lithium-ion diffusion in the electrolyte, lithium diffusion or phase transformation in the intercalation compounds, electrochemical reaction at the interface between the electrolyte and the cathode particle, and electronic transport. Our research in this area has provided insights into interparticle interactions in composite electrodes, lithium dendrite formation, and the role of mechanical stresses in lithiation/delithiation behavior. An overview of other areas of our group’s research will also be provided.
Bio
Professor Thornton is the L.H. and F.E. Van Vlack Professor of Materials Science & Engineering. She received her B.S. degree in physics with Honors from Iowa State University and her M.S. and Ph.D. degrees in astronomy and astrophysics from the University of Chicago. Following appointments at Northwestern University and MIT, Professor Thornton joined the faculty at the University of Michigan. Professor Thornton’s research focuses on computational modeling of materials based on the thermodynamics and kinetics of materials, as well as on electrochemical reactions and other processes that alter material behavior. She harnesses the growing high-performance-computing resources to elucidate the complex interplay between thermodynamics and kinetics of materials, as well as mechanics and electrochemistry, and how they influence materials performance. She has over 150 publications in journals and books, including Nature, Nature Materials, Science Advances, Proceedings of the National Academy of Sciences, Applied Physics Letters, Physical Review Letters, and Advanced Materials. Her work has been recognized through the TMS Julia and Johannes Weertman Educator Award, TMS Brimacombe Medal, the TMS Materials Processing & Manufacturing Division Distinguished Service Award, the TMS Early Career Faculty Fellow Award, the NSF CAREER Award, the Jon R. and Beverly S. Holt Award for Excellence in Teaching, and the Carl Sagan Excellence in Teaching Award. She is a Fellow of the ASM International.