MechE Seminar Series: Katsuyo Thornton

Speaker: Katsuyo Thornton

Title: Understanding the Interplay Between Electrochemistry, Thermodynamics, and Kinetics Through Simulations

Abstract: Numerical simulations facilitate understanding of the mechanisms underlying material performance and provide guidance for material design. Microstructure-scale and macroscale modeling, in particular, yields predictions of materials behavior under realistic conditions that are directly comparable to experimental measurements. In electrochemical phenomena, such as lithiation/delithiation in rechargeable batteries and corrosion, dynamics result from an intricate interplay among material thermodynamics, kinetics, electrochemistry, and mechanics. To produce realistic predictions, simulations must capture these coupled processes. In rechargeable batteries, we account for lithium-ion diffusion in the electrolyte, lithium diffusion or phase transformations in the intercalation compounds, electrochemical reactions at the electrolyte/cathode particle interfaces, and electronic transport. As the lithium concentration evolves, the stress state of the system also changes. Using a microstructure-aware model, we examine the consequences of mechanical damage on electrochemical performance. We also explicitly incorporate microstructures to directly simulate microstructural evolution during the charge-discharge process in order to understand and predict the formation of mechanical damage such as fracture. Our research in this area has provided insights into 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.

About the Speaker: Professor Katsuyo Thornton is the L.H. and F.E. Van Vlack Professor of Materials Science & Engineering at the University of Michigan. 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, she joined the faculty at the University of Michigan. Professor Thornton’s research focuses on computational modeling of materials grounded in material thermodynamics, kinetics, electrochemistry, and mechanics. Harnessing high-performance computing, her group elucidates how complex multiphysics interplay governs materials performance. Professor Thornton has over 160 publications in journals and books, including Nature, Nature Materials, Science Advances, PNAS, Applied Physics Letters, Physical Review Letters, and Advanced Materials. Her work has been recognized through the TMS Julia and Johannes Weertman Educator Award, the TMS Brimacombe Medal, the TMS MPMD 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 ASM International.