As rechargeable alkali-ion batteries move beyond consumer electronics to large-scale applications such as transportation and grid storage, there is a pressing need to explore safer and more energy dense architectures, such as all-solid-state utilizing a solid electrolyte. A major challenging to the adoption of all-solid-state rechargeable alkali-ion batteries is achieving stable, ionically-conducting interfaces, both within the solid electrolyte (e.g, grain boundaries) as well as between the solid electrolyte and the electrodes. In this talk, we will discuss insights into the properties of interfaces in all-solid-state rechargeable alkali-ion batteries using computational approaches. We will demonstrate how various first principles approximations may be used to predict interfacial reaction products between the electrodes and electrolyte for both Li-ion and Na-ion chemistry and validate these predictions with carefully characterized interfacial phases. We will also show how machine learning of large datasets can be used to develop quantum-accurate potential models for solid electrolytes, which enables long-time-scale simulations of complex polycrystalline materials.<br/>

Properties of interfaces in all-solid-state rechargeable alkali-ion batteries

2019 Spring National Meeting

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