SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 48: Poster Session IV: Surface dynamics II: Phase transitions and elementary processes
O 48.2: Poster
Dienstag, 2. März 2021, 13:30–15:30, P
Local impedance of Li-ion dynamics through complex interfaces in solid-state electrolytes — •Sina Stegmaier1, Roland Schierholz2, Ivan Povstugar3, Juri Barthel4, Christoph Scheurer5, and Karsten Reuter5 — 1Theoretische Chemie, TU München — 2IEK-9, Forschungszentrum Jülich — 3ZEA-3, Forschungszentrum Jülich — 4ERC, Forschungszentrum Jülich — 5Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft
All-solid-state batteries (ASSB) present a next-generation technology, promising increased operation safety and lifetime as compared to state-of-the-art Li-ion cells. The practical performance of solid-state electrolytes (SSE) in ASSBs, though, is severely limited by poorly understood interfacial processes. Atomistic insight into the structure and transport processes at working SSE grain boundaries [1] is required to enable insight-driven progress.
Molecular Dynamics simulations employing a first-principles derived force field allow for a precise localization of Li ion impedance in the grain boundaries of the LATP SSE material. An explicit, experimentally guided atomistic model of such buried interfaces is established to capture nanoscale complexions and investigate their role in the observed Li ion impedance. Following this novel approach, we leverage experimental insights from transmission electron microscopy and atom probe tomography for computational modeling of detailed ion dynamics across realistic functional solid-solid interfaces.
[1] A. Mertens et al., Solid State Ionics 309, 180 (2017).