用机器学习将电池颗粒显微图像转为拓扑图,揭示性能关键结构。
Machine Learning Enabled Graph Analysis of Particulate Composites: Application to Solid-state Battery Cathodes
- 将多模态显微图像自动转为带拓扑信息的图结构。
- 发现三相边界和离子/电子共通通道决定局部电化学活性。
- 适合材料设计、电池优化与图像分析研究者参考。
颗粒复合材料支撑众多固态化学与电化学系统,其中多相界面和颗粒间连接等微观结构特征显著影响系统性能。同步辐射X射线显微技术可高通量获取大规模、多模态的复杂微结构图像,但如何从中挖掘新物理规律并指导微结构优化仍是重大挑战。本文提出一种机器学习驱动的框架,将实验获得的多相颗粒复合材料多模态X射线图像自动转化为可扩展、拓扑感知的图结构,实现粒子级与网络级的微结构-性能关系解析。以固态锂离子电池正极为例,图分析验证了三相界面及离子/电子共通导电通道在实现理想局部电化学活性中的关键作用。本工作确立基于图的微结构表征范式,有效连接多模态实验成像与功能理解,推动颗粒复合材料中面向微结构的数据驱动材料设计。
原文摘要 · Abstract (English)
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray microscopy enable capturing large-scale, multimodal images of these complex microstructures with an unprecedentedly high throughput. However, harnessing these datasets to discover new physical insights and guide microstructure optimization remains a major challenge. Here, we develop a machine learning (ML) enabled framework that enables automated transformation of experimental multimodal X-ray images of multiphase particulate composites into scalable, topology-aware graphs for extracting physical insights and establishing local microstructure-property relationships at both the particle and network level. Using the multiphase particulate cathode of solid-state lithium batteries as an example, our ML-enabled graph analysis corroborates the critical role of triple phase junctions and concurrent ion/electron conduction channels in realizing desirable local electrochemical activity. Our work establishes graph-based microstructure representation as a powerful paradigm for bridging multimodal experimental imaging and functional understanding, and facilitating microstructure-aware data-driven materials design in a broad range of particulate composites.
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