This Faculty Early Career Development (CAREER) grant supports fundamental research on the mechanics and its coupling with electrochemical processes in high-capacity electrodes and their interfaces. Lithium-ion batteries are highly efficient energy storage devices that have transformed personal electronics and enabled the market introduction of electric vehicles. The ever-growing energy storage industry has imposed dramatically increased demands that the current batteries are unable to meet. Developing next-generation batteries requires a thorough understanding of complex material behavior and failures of the primary constituents, electrodes and their interfaces, to ensure the safety and durability of devices. This research will enable a fundamental understanding of the electro-chemo-mechanical behavior of electrodes and interfaces at multiple scales by developing modeling and simulation capabilities. The effort will lead to the discovery of electrochemical degradation mechanisms in electrodes and guide their design, ultimately enabling the development of high-capacity electrodes and benefitting the US economy. The grant also supports interrelated education and outreach activities that integrate research and innovative teaching approaches. These activities include curriculum development for a new Batteries and Energy Storage Technologies minor program, design of senior capstone projects, and multiple K-12 and underrepresented minority outreach events at the University of Nevada, Reno.
To understand the electro-chemo-mechanics of electrodes and interfaces, the research approach will achieve three specific objectives: 1) identify and characterize the cooperative and competitive roles of heterogeneities in stress-mediated (de)lithiation kinetics with the effect of charge by combining atomistic reaction pathway modeling and molecular dynamics simulations with a reactive force field, 2) identify how defects and mechanical stress affect pore formation/annihilation during electrochemical (de)lithiation by accounting for deformation kinematics in amorphous and open material systems and by coupling phase field modeling with finite strain elastoplasticity, 3) evaluate the interaction between the reaction kinetics at electrode-electrolyte interfaces with the chemo-mechanics of electrodes and electrochemical performance at the battery cell level, via a Butler-Volmer type approach that integrates reaction kinetics, ion transport, and the influence of mechanics. The validation of the models will be performed with experimental data from open literature and collaborator(s). The pursuit of the underlying mechanisms will bridge the missing links between nanoscale chemo-mechanical phenomena in individual electrodes and the electrochemical performance at the battery cell level.
This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
