The impact of cation distribution among LLZO and PEO phases on Li-ion structure-dynamic properties
Melania Kozdra
Uppsala University
Composite solid-state electrolytes composed of an active ceramic filler (e.g LLZO) in a polymer matrix (e.g. LiTFSI-doped PEO) are promising materials for all-solid-state batteries. Here, Li+ transport is one of the crucial parameters for device operation. In this context, questions about Li+ polymer-ceramic phase exchange are important. The dominant ion-transporting phase can influence conductivity, potentially increasing or decreasing it when active ceramic and polymer materials are combined. While being challenging, atomistic simulations show up as a handy tool for investigating the impact of Li+ distribution among polymer-ceramic phases on structure-dynamic properties. In this work, classical molecular dynamics at elevated temperatures are used to determine a possible equilibrium distribution of Li+ among the phases. This presentation focuses on the impact of Li+ distribution among phases on transport of the ion as well as the mechanistic picture of Li+ transport in such systems.