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MM: Fachverband Metall- und Materialphysik
MM 30: Poster Session II
MM 30.26: Poster
Dienstag, 17. März 2020, 18:15–20:00, P4
Atomistic investigation of the LLZO / Li metal interface for all-solid state batteries — •Lisette Haarmann and Karsten Albe — Technische Universität Darmstadt, Otto-Berndt-Str. 3 64287 Darmstadt
In order to achieve maximal energy densities in all solid state Li ion batteries (ASSB), the introduction of a metallic Li anode is crucial. However, the interface kinetics between Li metal and the solid electrolyte is mostly unexplored and an atomistic picture is still missing. Therefore ab-initio calculations based on density functional theory (DFT) are carried out in order to investigate the lithium transfer over this interface.
Aluminium doped Li7La3Zr2O12 (LLZO) is considered as a model system due to its stability against lithium metal and its minimal intrinsic interface resistance. Jump processes of lithium between the metal (atomic state) and the electrolyte (ionic state) and the accompanying charge transfers are investigated both with Nudged Elastic Band (NEB) calculations and ab-initio Molecular Dynamic (AIMD) simulations.
While the former provides activation energies for the jump processes, the latter allows the investigation of structural rearrangements at the interface above 0 K, as well as the calculation of lithium diffusion coefficients and preferred transport directions.
Combining the information of both approaches, the energy landscape of the LLZO / Li metal interface is constructed providing information on the lithium transport in an ASSB.