Chemo-electro-mechanical phase-field simulation of interfacial nanodefects and nanovoids in solid-state batteries

IF 7.5 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Communications Materials Pub Date : 2024-09-06 DOI:10.1038/s43246-024-00600-6
Yuki Kamikawa, Koji Amezawa, Kenjiro Terada
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Abstract

Solid electrolytes encompass various types of nanodefects, including grain boundaries and nanovoids at the Li-metal/solid electrolyte interface, where lithium dendrite penetration has been extensively observed. Despite the importance of ion transport near grain boundaries with different anisotropy and the combinatorial effects with interfacial nanovoids, a comprehensive understanding of these phenomena has remains elusive. Here, we develop a chemo-electro-mechanical phase-field model to elucidate how Li penetrates Li7La3Zr2O12 in the co-presence of grain boundaries and interfacial nanovoids. The investigation unveils a grain-boundary-anisotropy-dependent behavior for Li-ion transport correlated with the presence of interfacial nanovoids. Notably, the Σ1 grain boundary exhibits faster Li dendrite growth, particularly in the co-presence of interfacial nanovoids. The model quantitatively reveals whether interfacial electronic properties dominate Li dendrite morphology and penetration, providing a strategy for designing stable Li/solid electrolyte interfaces. These findings help prioritize approaches for optimally tailoring nanodefects and exploiting synergetic effects at the interface to prevent dendrite formation. Grain boundary nanodefects exist in solid electrolytes but detailed factors affecting ion transport are still limited. Here, a chemo-electro-mechanical phase-field model shows how Li penetrates Li7La3Zr2O12 in the co-presence of grain boundaries and interfacial nanovoids

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固态电池中界面纳米缺陷和纳米固体的化学-电子-机械相场模拟
固体电解质中存在各种类型的纳米缺陷,包括锂金属/固体电解质界面上的晶界和纳米形体,在这些地方已广泛观察到锂枝晶的渗透。尽管具有不同各向异性的晶界附近的离子传输以及与界面纳米形体的组合效应非常重要,但对这些现象的全面了解仍然遥遥无期。在此,我们建立了一个化学-电子-机械相场模型,以阐明锂如何在晶界和界面纳米固体共同存在的情况下渗透 Li7La3Zr2O12。研究揭示了锂离子传输与界面纳米实体存在相关的依赖于晶界各向异性的行为。值得注意的是,Σ1 晶界表现出更快的锂枝晶生长速度,尤其是在界面纳米实体同时存在的情况下。该模型定量揭示了界面电子特性是否主导锂枝晶的形态和渗透,为设计稳定的锂/固体电解质界面提供了策略。这些发现有助于确定优化定制纳米缺陷和利用界面协同效应防止枝晶形成的方法的优先次序。固体电解质中存在晶界纳米缺陷,但影响离子传输的详细因素仍然有限。在此,化学-电子-机械相场模型展示了锂如何在晶界和界面纳米缺陷共同存在的情况下穿透 Li7La3Zr2O12。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Communications Materials
Communications Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
12.10
自引率
1.30%
发文量
85
审稿时长
17 weeks
期刊介绍: Communications Materials, a selective open access journal within Nature Portfolio, is dedicated to publishing top-tier research, reviews, and commentary across all facets of materials science. The journal showcases significant advancements in specialized research areas, encompassing both fundamental and applied studies. Serving as an open access option for materials sciences, Communications Materials applies less stringent criteria for impact and significance compared to Nature-branded journals, including Nature Communications.
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