Solid-solid interfaces are ubiquitous in lithium ion batteries (LIB). Even liquid organic carbonate electrolyte-based LIB form "solid electrolyte interphase" (SEI) films on the anode surface. The SEI passivates the anode; structural defects that permit electron transfer through the SEI are detrimental to battery operations and lifetimes. It is challenging to conduct atomic lengthscale resolution imaging of the buried solid-slid interface between the active anode material and the innermost inorganic SEI components. A similar challenge exists in studies of anode-solid electrolyte interfaces. Atomic lengthscale modeling work can yield insights and help frame the relevant science questions that need to be raise in this area. In this presentation, we focus on spatial heterogeneities at anode/SEI, and apply electronic structure calculations to elucidate the atomic structure and properties of defects (such as grain boundaries) in stable SEI inorganic components found on reactive anode surfaces. The possible existence of electron conduction pathways through such defects is examined. The effects of applied potentials are also examined under ultrahigh vacuum conditions. The computation method used will be applicable to interfaces in all-solid-state batteries.

Spatial heterogeneities and onset of passivation breakdown at lithium anode interfaces

254th National Meeting (2017)

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