Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 8: Materials for Storage and Conversion of Energy
MM 8.9: Vortrag
Montag, 5. September 2022, 18:00–18:15, H46
The dielectric behaviour of Lithium intercalated graphite anodes as a function of the state of charge — •Simon Anniés1,2, Chiara Panosetti2, Maria Voronenko1, and Christoph Scheurer2 — 1Theoretical Chemistry, Technical University Munich, Germany — 2Fritz Haber Institut, Berlin, Germany
The dielectric behaviour of battery materials is a crucial piece of information for understanding atomistic mechanics and modelling diffusionand charging processes. However, for the most common anode material in today's Lithium ion batteries (Lithium intercalated graphite), literature results regarding this property are sparse, conflicting and only available for the empty state of charge (SOC).
Utilizing our recently developed DFTB parametrization (based on a machine-learned repulsive potential), we are - for the first time - able to compute the dielectric behaviour of Lithium intercalated graphite for the entire range of charge from 0% to 100%. Our results agree with experiments for 'empty' graphite, as well as for (bilayer-) graphene, which we use for an additional benchmark of our approach.
With increasing state of charge, we find a linear dependency of the dielectric constant, growing from around 7 at 0% SOC to around 29 at 100% SOC. With this, we lay an important piece of foundation for the understanding and multi-scale modelling of entire charging and discharging processes of Li-ion batteries.