arXiv:2507.01889cond-mat.dis-nncond-mat.mtrl-sci2025-07

用深度学习直接从电子衍射图预测晶粒取向,实现纳米级微观结构快速分析

STEM Diffraction Pattern Analysis with Deep Learning Networks

  • 采用CNN、DenseNet和Swin Transformer三类网络直接预测欧拉角
  • Swin Transformer在准确性和一致性上最优,可清晰识别晶界和晶内取向
  • 适合材料科学领域做高通量微结构表征的科研人员使用

精确的晶粒取向映射对于理解与优化多晶材料性能至关重要,尤其在能源应用中。锂镍氧化物(LiNiO₂)是下一代锂电池的有前景正极材料,其电化学行为与晶粒尺寸和晶体学取向等微观结构特征密切相关。传统取向映射方法(如人工索引、模板匹配TM或基于霍夫变换的技术)在处理复杂或重叠衍射图时往往速度慢且对噪声敏感,成为大规模微结构分析的瓶颈。本文提出一种基于机器学习的方法,直接从扫描透射电子显微镜(STEM)衍射图(DPs)预测欧拉角,实现高分辨率晶体取向图的自动化生成,推动纳米尺度内部微结构分析。评估了三种深度学习架构:卷积神经网络(CNN)、密集卷积网络(DenseNets)和移位窗口(Swin)Transformer,使用通过商用模板匹配算法标注的实验数据集。虽然CNN作为基线模型,但DenseNets和Swin Transformer表现更优,其中Swin Transformer取得最高评估分数和最一致的微结构预测结果。生成的晶体取向图展现出清晰的晶界轮廓和连贯的晶内取向分布,凸显基于注意力机制的架构在衍射图像数据分析中的潜力。研究证实,将先进机器学习模型与STEM数据结合,可实现稳健、高通量的微结构表征。

原文摘要 · Abstract (English)

Accurate grain orientation mapping is essential for understanding and optimizing the performance of polycrystalline materials, particularly in energy-related applications. Lithium nickel oxide (LiNiO$_{2}$) is a promising cathode material for next-generation lithium-ion batteries, and its electrochemical behaviour is closely linked to microstructural features such as grain size and crystallographic orientations. Traditional orientation mapping methods--such as manual indexing, template matching (TM), or Hough transform-based techniques--are often slow and noise-sensitive when handling complex or overlapping patterns, creating a bottleneck in large-scale microstructural analysis. This work presents a machine learning-based approach for predicting Euler angles directly from scanning transmission electron microscopy (STEM) diffraction patterns (DPs). This enables the automated generation of high-resolution crystal orientation maps, facilitating the analysis of internal microstructures at the nanoscale. Three deep learning architectures--convolutional neural networks (CNNs), Dense Convolutional Networks (DenseNets), and Shifted Windows (Swin) Transformers--are evaluated, using an experimentally acquired dataset labelled via a commercial TM algorithm. While the CNN model serves as a baseline, both DenseNets and Swin Transformers demonstrate superior performance, with the Swin Transformer achieving the highest evaluation scores and the most consistent microstructural predictions. The resulting crystal maps exhibit clear grain boundary delineation and coherent intra-grain orientation distributions, underscoring the potential of attention-based architectures for analyzing diffraction-based image data. These findings highlight the promise of combining advanced machine learning models with STEM data for robust, high-throughput microstructural characterization.

电子衍射深度学习晶体取向材料表征

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