Recent developments in graph neural networks show promise for predicting the occurrence of abnormal grain growth, which has been a particularly challenging area of research due to its apparent stochastic nature. In this study, we generate a large dataset of Monte Carlo simulations of abnormal grain growth. We train simple graph convolution networks to predict which initial microstructures will exhibit abnormal grain growth, and compare the results to a standard computer vision approach for the same task. The graph neural network outperformed the computer vision method and achieved 73% prediction accuracy and fewer false positives. It also provided some physical insight into feature importance and the relevant length scale required to maximize predictive performance. Analysis of the uncertainty in the Monte Carlo simulations provides additional insights for ongoing work in this area.
Unsupervised machine learning offers significant opportunities for extracting knowledge from unlabeled data sets and for achieving maximum machine learning performance. This paper demonstrates how to construct, use, and evaluate a high performance unsupervised machine learning system for classifying images in a popular microstructural dataset. The Northeastern University Steel Surface Defects Database includes micrographs of six different defects observed on hot-rolled steel in a format that is convenient for training and evaluating models for image classification. We use the VGG16 convolutional neural network pre-trained on the ImageNet dataset of natural images to extract feature representations for each micrograph. After applying principal component analysis to extract signal from the feature descriptors, we use k-means clustering to classify the images without needing labeled training data. The approach achieves $99.4\% \pm 0.16\%$ accuracy, and the resulting model can be used to classify new images without retraining This approach demonstrates an improvement in both performance and utility compared to a previous study. A sensitivity analysis is conducted to better understand the influence of each step on the classification performance. The results provide insight toward applying unsupervised machine learning techniques to problems of interest in materials science.
Using a large-scale, experimentally captured 3D microstructure dataset, we implement the generative adversarial network (GAN) framework to learn and generate 3D microstructures of solid oxide fuel cell electrodes. The generated microstructures are visually, statistically, and topologically realistic, with distributions of microstructural parameters, including volume fraction, particle size, surface area, tortuosity, and triple phase boundary density, being highly similar to those of the original microstructure. These results are compared and contrasted with those from an established, grain-based generation algorithm (DREAM.3D). Importantly, simulations of electrochemical performance, using a locally resolved finite element model, demonstrate that the GAN generated microstructures closely match the performance distribution of the original, while DREAM.3D leads to significant differences. The ability of the generative machine learning model to recreate microstructures with high fidelity suggests that the essence of complex microstructures may be captured and represented in a compact and manipulatable form.
Julia Ling, Maxwell Hutchinson, Erin Antono et al.
As data-driven methods rise in popularity in materials science applications, a key question is how these machine learning models can be used to understand microstructure. Given the importance of process-structure-property relations throughout materials science, it seems logical that models that can leverage microstructural data would be more capable of predicting property information. While there have been some recent attempts to use convolutional neural networks to understand microstructural images, these early studies have focused only on which featurizations yield the highest machine learning model accuracy for a single data set. This paper explores the use of convolutional neural networks for classifying microstructure with a more holistic set of objectives in mind: generalization between data sets, number of features required, and interpretability.