Regensburg 2025 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 8: Materials for the Storage and Conversion of Energy (joint session MM/KFM)
MM 8.5: Talk
Monday, March 17, 2025, 18:15–18:30, H22
Early Stage of Li Cluster Nucleation at the Li Anode-Solid Electrolyte Interface in Solid-State Batteries — •Yun An1,2, Taiping Hu2, Quanquan Pang2, and Shenzhen Xu2 — 1Fritz-Haber- Institut der MPG, Berlin, Germany — 2School of Materials Science and Engineering, Peking University, Beijing, China
Li dendrite formation inside all-solid-state lithium batteries (ASSBs) strongly impedes their practical applications. Despite this recognized challenge, a comprehensive understanding of the Li dendrite nucleation mechanism remains elusive. In particular, the initial sites of Li dendrite formation are still ambiguous: do Li clusters form directly at the Li anode surface, or do they nucleate at a distance from the Li metal surface?
Here, based on deep-potential molecular dynamics simulations combined with enhanced sampling techniques, we investigate the atomic-level mechanism of Li cluster nucleation sites in ASSBs. We observe isolated Li clusters initially forming inside the solid electrolyte interphase (SEI), located approximately 1 nm away from the Li anode/SEI boundary, rather than directly connected to the Li anode. The local electronic structure of the spontaneously formed SEI is a key factor enabling the Li cluster formation within SEI. Our work provides atomic-level insights into initial Li-dendrite nucleation sites in ASSBs and could guide future design for developing Li-dendrite-inhibiting strategies.
Keywords: All-Solid-State Batteries; Enhanced-Sampling MD Simulations; Li Dendrite Nucleation; Machine-Learning Potential