DOE OSTI2012
Transition from fossil-fueled to electrified vehicles depends on developing economical, reliable batteries with high energy densities and long life. Safety, preventing premature or catastrophic failure, is of paramount importance in battery design. The largest gaps in our technical understanding of the safe operation of electrical energy storage devices involve the fundamental mechanisms, energetics, and inefficiencies of complex processes that occur during battery operation that can lead to thermal runaway: charge transfer, charge carrier and ion transport, both in the bulk and at various interfaces, and morphological and phase transitions associated with Li ion transport between cathode and anode. We have developed a suite of modeling tools to consider phenomena related to battery safety, thermal management, and the onset of thermal runaway in transportation-based secondary Li-ion batteries, rooted in a first-principles description of the governing atomistic processes at the electrode-electrolyte interface, propagating chemical information through multiple scales to a continuum-scale description of thermal transport and failure capable of addressing a variety of operational and thermal excursion conditions. These tools enable the identification of potential safety and stability issues of new battery designs prior to experimental realization.