Atomic mechanism of lithium dendrite penetration in solid electrolytes

Atomic mechanism of lithium dendrite penetration in solid electrolytes | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Atomic mechanism of lithium dendrite penetration in solid electrolytes Yuanpeng Liu, Bowen Zhang, Botao Yuan, Xin Yan, Xiao Han, Jiawei Zhang, and 4 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4223442/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 24 Feb, 2025 Read the published version in Nature Communications → Version 1 posted You are reading this latest preprint version 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 large-scale 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 initial defects or 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. Physical sciences/Materials science/Materials for energy and catalysis/Batteries Physical sciences/Materials science/Theory and computation/Atomistic models Full Text Additional Declarations There is NO Competing Interest. Supplementary Files SI.docx Cite Share Download PDF Status: Published Journal Publication published 24 Feb, 2025 Read the published version in Nature Communications → Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-4223442","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":295375573,"identity":"1b6f17e5-ce20-4256-a9a0-717f251302a5","order_by":0,"name":"Yuanpeng 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