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Moncrief Grand Challenge Faculty Awards - Rui Huang

Research Topic: “Computational Approaches to Advancing Material Integrity and Endurance for Electrical Energy Storage”

Abstract: Technology innovations in rechargeable solid-state batteries are being driven by ever-increasing demand for portable electronic devices (e.g., cell phones and computers). In addition, there is a great need for electrical energy storage in general for transportation (e.g., electric vehicles) and for effective implementation of renewable energy sources such as solar energy and wind power. Batteries are by far the most common form of energy storage devices. In particular, rechargeable batteries have evolved over the years from lead-acid through nickel-cadmium and nickel-metal hydride (NiMH) to lithium-ion. NiMH batteries were the initial workhorse for portable electronic devices such as computers and cell phones, but they have been almost completely replaced by lithium-ion batteries because of the latter's higher energy storage capability. NiMH remains as the primary battery technology used in today's hybrid electric vehicles (HEVs), but it is likely to be displaced by the higher energy lithium-based batteries if the latter's safety and lifetime can be improved. The objective of the proposed research is to develop a multiscale/multiphysics computational approach to understanding the science and to advancing the engineering practice for material integrity and endurance in next-generation energy storage technologies (e.g., rechargeable lithium-based batteries). In particular, we will focus on theoretical understanding of the science that links the electrochemical processes in a lithium-ion battery to the phase transition and mechanics of the electrode materials. Through this study, we will develop a theoretical framework for complex electrode materials, coupling the kinetics of ion transport, phase transition, and mechanical deformation and failure mechanisms based on the fundamental principles of non-equilibrium thermodynamics. Such a theoretical framework will then enable computational modeling and simulations of phase transition of active materials in the electrodes under the confinement of inactive materials, which in turn will provide a mechanistic approach to assess the material integrity and lifetime of the batteries.