Atomic mechanism of lithium dendrite penetration in solid electrolytes

• DOI: 10.1038/s41467-025-57259-x
• Publication Date: 2025-02-24T11:07:01Z
• Authors: Bowen Zhang; Botao Yuan; Xin Yan; Xiao Han; Jiawei Zhang; Huifeng Tan; Changuo Wang; Pengfei Yan; Huajian Gao; Yuanpeng Liu
• Keywords: Penetration (warfare); Dendrite (mathematics); Fast ion conductor

Lithium dendrite penetration through ceramic electrolytes is known to result in mechanical failure and short circuits, which has impeded the commercialization of all-solid-state lithium anode batteries. However, underlying mechanism still remains under debate, due part a lack situ atomic-level observations process. Here, we employ molecular dynamics simulations reproduce dynamic process nucleation penetration. Our findings reveal that dynamically generated depositions lead continuous accumulation internal stress, culminating fracture solid electrolyte at tips. We demonstrate classical Griffith theory effective assessing this mode, but it necessary consider electrochemical impact local ion concentration on toughness. Additionally, polycrystalline electrolytes, observe nuclei within grains typically deflect towards propagate along grain boundaries. Simulations experimental evidence both identify induced fractures boundaries exhibit mixed Mode I II pattern, contingent their toughness angle between dendrites These insights deepen our understanding mechanisms may offer valuable guidance for improving performance electrolytes. The debated. authors MD enable atomic-scale investigation concurrent development cracks during state battery operation.