通过计算均质化和机器学习揭示多晶微结构对陶瓷电解质离子电导率的影响

IF 2.7 3区 物理与天体物理 Q2 PHYSICS, APPLIED Journal of Applied Physics Pub Date : 2024-09-09 DOI:10.1063/5.0223138
Xiang-Long Peng, Bai-Xiang Xu
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引用次数: 0

摘要

氧化物陶瓷晶界(GB)处的离子电导率通常比晶粒内部的离子电导率低几个数量级。这种有害的 GB 效应是设计用于固态锂离子电池、燃料电池和电解槽的高性能陶瓷电解质的主要瓶颈。氧化物陶瓷的宏观离子导电性主要受底层多晶微结构的影响,其中 GB 与晶粒形态密切相关。这为通过微结构工程提高离子导电性提供了可能。为此,深入了解微观结构与性能的相关性是非常必要的。在这项工作中,我们研究了许多具有不同晶粒和晶界特征的多晶微结构样品。通过有限元均质化方法对它们的宏观离子电导率进行了数值评估,其中明确考虑了 GB 电阻。系统研究了不同微观结构特征对有效离子电导率的影响。揭示了微观结构与性能之间的关系。此外,还构建并训练了基于图神经网络的机器学习模型。该模型可以准确预测给定多晶微结构的有效离子电导率。这项工作为通过定制微结构优化氧化物陶瓷的离子导电性能提供了重要的定量指导。
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Unraveling impacts of polycrystalline microstructures on ionic conductivity of ceramic electrolytes by computational homogenization and machine learning
The ionic conductivity at the grain boundaries (GBs) in oxide ceramics is typically several orders of magnitude lower than that within the grain interior. This detrimental GB effect is the main bottleneck for designing high-performance ceramic electrolytes intended for use in solid-state lithium-ion batteries, fuel cells, and electrolyzer cells. The macroscopic ionic conductivity in oxide ceramics is essentially governed by the underlying polycrystalline microstructures where GBs and grain morphology go hand in hand. This provides the possibility to enhance the ion conductivity by microstructure engineering. To this end, a thorough understanding of microstructure–property correlation is highly desirable. In this work, we investigate numerous polycrystalline microstructure samples with varying grain and grain boundary features. Their macroscopic ionic conductivities are numerically evaluated by the finite element homogenization method, whereby the GB resistance is explicitly regarded. The influence of different microstructural features on the effective ionic conductivity is systematically studied. The microstructure–property relationships are revealed. Additionally, a graph neural network-based machine learning model is constructed and trained. It can accurately predict the effective ionic conductivity for a given polycrystalline microstructure. This work provides crucial quantitative guidelines for optimizing the ionic conducting performance of oxide ceramics by tailoring microstructures.
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来源期刊
Journal of Applied Physics
Journal of Applied Physics 物理-物理:应用
CiteScore
5.40
自引率
9.40%
发文量
1534
审稿时长
2.3 months
期刊介绍: The Journal of Applied Physics (JAP) is an influential international journal publishing significant new experimental and theoretical results of applied physics research. Topics covered in JAP are diverse and reflect the most current applied physics research, including: Dielectrics, ferroelectrics, and multiferroics- Electrical discharges, plasmas, and plasma-surface interactions- Emerging, interdisciplinary, and other fields of applied physics- Magnetism, spintronics, and superconductivity- Organic-Inorganic systems, including organic electronics- Photonics, plasmonics, photovoltaics, lasers, optical materials, and phenomena- Physics of devices and sensors- Physics of materials, including electrical, thermal, mechanical and other properties- Physics of matter under extreme conditions- Physics of nanoscale and low-dimensional systems, including atomic and quantum phenomena- Physics of semiconductors- Soft matter, fluids, and biophysics- Thin films, interfaces, and surfaces
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