Towards Microstructural State Variables in Materials Systems

The vast combination of material properties seen in nature are achieved by the complexity of the material microstructure. Advanced characterization and physics based simulation techniques have led to generation of extremely large microstructural datasets. There is a need for machine learning techniques that can manage data complexity by capturing the maximal amount of information about the microstructure using the least number of variables. This paper aims to formulate dimensionality and state variable estimation techniques focused on reducing microstructural image data. It is shown that local dimensionality estimation based on nearest neighbors tend to give consistent dimension estimates for natural images for all p-Minkowski distances. However, it is found that dimensionality estimates have a systematic error for low-bit depth microstructural images. The use of Manhattan distance to alleviate this issue is demonstrated. It is also shown that stacked autoencoders can reconstruct the generator space of high dimensional microstructural data and provide a sparse set of state variables to fully describe the variability in material microstructures.

A Dictionary Approach to EBSD Indexing

We propose a framework for indexing of grain and sub-grain structures in electron backscatter diffraction (EBSD) images of polycrystalline materials. The framework is based on a previously introduced physics-based forward model by Callahan and De Graef (2013) relating measured patterns to grain orientations (Euler angle). The forward model is tuned to the microscope and the sample symmetry group. We discretize the domain of the forward model onto a dense grid of Euler angles and for each measured pattern we identify the most similar patterns in the dictionary. These patterns are used to identify boundaries, detect anomalies, and index crystal orientations. The statistical distribution of these closest matches is used in an unsupervised binary decision tree (DT) classifier to identify grain boundaries and anomalous regions. The DT classifies a pattern as an anomaly if it has an abnormally low similarity to any pattern in the dictionary. It classifies a pixel as being near a grain boundary if the highly ranked patterns in the dictionary differ significantly over the pixels 3x3 neighborhood. Indexing is accomplished by computing the mean orientation of the closest dictionary matches to each pattern. The mean orientation is estimated using a maximum likelihood approach that models the orientation distribution as a mixture of Von Mises-Fisher distributions over the quaternionic 3-sphere. The proposed dictionary matching approach permits segmentation, anomaly detection, and indexing to be performed in a unified manner with the additional benefit of uncertainty quantification. We demonstrate the proposed dictionary-based approach on a Ni-base IN100 alloy.