arXiv:2501.04172cond-mat.mtrl-scics.CV2025-01被引 1

用机器学习自动识别纳米颗粒超晶格的晶界,提升材料分析效率。

Machine Learning for Identifying Grain Boundaries in Scanning Electron Microscopy (SEM) Images of Nanoparticle Superlattices

  • 结合拉东变换与聚类算法,无须标注数据即可提取超晶格取向特征
  • 每分钟可处理4张图像,对噪声和异常图像均有强鲁棒性
  • 适合材料科学家快速量化不同制备条件下的晶粒分布

由有序排列的纳米颗粒组成的超晶格展现出独特的光学、磁学和电学性质,这些性质源于纳米颗粒本身及其集体行为。理解制备条件如何影响纳米尺度结构和微观结构,对设计具有理想宏观性能的材料至关重要。晶界、晶格缺陷和孔隙等微结构特征显著影响材料性能,但传统人工分析方法耗时且易出错。本文提出一种机器学习工作流,用于自动分割扫描电子显微镜(SEM)图像中的纳米颗粒超晶格晶粒。该工作流融合了拉东变换等信号处理技术与凝聚层次聚类等无监督学习方法,将原始像素数据转化为可解释的超晶格取向数值表示以进行聚类,无需人工标注数据。基准测试表明,该工作流在噪声图像和边缘情况下均表现出强鲁棒性,使用标准计算硬件每分钟可处理4张图像。其高效性使其适用于大规模数据集,为材料设计与分析中的数据驱动决策提供有力支持。例如,可通过该工作流在不同温度、压力等制备条件下量化晶粒尺寸分布,并据此优化工艺参数以实现期望的超晶格取向与晶粒大小。

原文摘要 · Abstract (English)

Nanoparticle superlattices consisting of ordered arrangements of nanoparticles exhibit unique optical, magnetic, and electronic properties arising from nanoparticle characteristics as well as their collective behaviors. Understanding how processing conditions influence the nanoscale arrangement and microstructure is critical for engineering materials with desired macroscopic properties. Microstructural features such as grain boundaries, lattice defects, and pores significantly affect these properties but are challenging to quantify using traditional manual analyses as they are labor-intensive and prone to errors. In this work, we present a machine learning workflow for automating grain segmentation in scanning electron microscopy (SEM) images of nanoparticle superlattices. This workflow integrates signal processing techniques, such as Radon transforms, with unsupervised learning methods like agglomerative hierarchical clustering to identify and segment grains without requiring manually annotated data. In the workflow we transform the raw pixel data into explainable numerical representation of superlattice orientations for clustering. Benchmarking results demonstrate the workflow's robustness against noisy images and edge cases, with a processing speed of four images per minute on standard computational hardware. This efficiency makes the workflow scalable to large datasets and makes it a valuable tool for integrating data-driven models into decision-making processes for material design and analysis. For example, one can use this workflow to quantify grain size distributions at varying processing conditions like temperature and pressure and using that knowledge adjust processing conditions to achieve desired superlattice orientations and grain sizes.

材料科学图像分割机器学习超晶格

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