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MM: Fachverband Metall- und Materialphysik
MM 19: Poster Session
MM 19.12: Poster
Dienstag, 10. März 2026, 18:00–20:00, P5
SEI-ntific Discoveries: A DFTB Journey with Constant Potential — •Anton Beiersdorfer1, Tobias Melson2, Felix Riccius1, Chiara Panosetti1, Christoph Scheurer1, and Karsten Reuter1 — 1Fritz-Haber-Institut der MPG, Berlin — 2Max Planck Computing and Data Facility, Garching
Lithium-ion batteries excel in short-term power grid balancing, yet their performance and longevity are strongly impacted by the solid electrolyte interphase (SEI) formed at the anode-electrolyte interface. Accurate SEI-formation modeling demands a simulation framework that can explore timescales inaccessible to ab initio molecular dynamics (MD) and is simultaneously capable of accounting for explicit electron transfer – a capability lacking in standard machine-learning interatomic potentials.
To this end, we introduce a novel approach that combines the thermopotentiostat [1] simulation scheme with density functional tight binding (DFTB) electronic structure calculations. This enables MD simulations of the anode-electrolyte interface at constant potential and up to the timescale of initial decomposition reactions on the anode surface. We assess the capabilities and limitations of this approach in providing valuable insights into SEI formation and its impact on battery performance and degradation.
[1] F. Deißenbeck et al., Phys. Rev. Lett. 126, 136803 (2021).
Keywords: Li-ion batteries; Solid electrolyte interphase; DFTB; Thermopotentiostat