Atomic mechanism of lithium dendrite penetration in solid electrolytes

Bowen Zhang, Botao Yuan, Xin Yan, Xiao Han, Jiawei Zhang, Huifeng Tan, Changuo Wang, Pengfei Yan, Huajian Gao () and Yuanpeng Liu ()
Additional contact information
Bowen Zhang: Harbin Institute of Technology
Botao Yuan: Harbin Institute of Technology
Xin Yan: Beihang University
Xiao Han: Beijing University of Technology
Jiawei Zhang: Harbin Institute of Technology
Huifeng Tan: Harbin Institute of Technology
Changuo Wang: Harbin Institute of Technology
Pengfei Yan: Beijing University of Technology
Huajian Gao: Nanyang Technological University
Yuanpeng Liu: Harbin Institute of Technology

Nature Communications, 2025, vol. 16, issue 1, 1-13

Abstract: Abstract 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, the underlying mechanism still remains under debate, due in part to a lack of in situ atomic-level observations of the dendrite penetration process. Here, we employ molecular dynamics simulations to reproduce the dynamic process of dendrite nucleation and penetration. Our findings reveal that dynamically generated lithium depositions lead to a continuous accumulation of internal stress, culminating in fracture of the solid electrolyte at dendrite tips. We demonstrate that the classical Griffith theory remains effective in assessing this fracture mode, but it is necessary to consider the electrochemical impact of local lithium ion concentration on the fracture toughness. Additionally, in polycrystalline solid electrolytes, we observe that dendrite nuclei within grains typically deflect towards and propagate along grain boundaries. Simulations and experimental evidence both identify that dendrite induced fractures at grain boundaries exhibit a mixed Mode I and Mode II pattern, contingent on their fracture toughness and the angle between dendrites and grain boundaries. These insights deepen our understanding of dendrite penetration mechanisms and may offer valuable guidance for improving the performance of solid electrolytes.

Date: 2025
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/s41467-025-57259-x Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-57259-x

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-025-57259-x

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().