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1. Phase determination in dual phase steels via HREBSD‐based tetragonality mapping

   https://doi.org/10.1111/jmi.12980  

   Adams, Derrik ; Miles, Michael P. ; Homer, Eric R. ; Brown, Tyson ; Mishra, Raj K. ; Fullwood, David T. ( April 2021 , Journal of Microscopy)

   Electron Backscatter Diffraction (EBSD) is a widely used approach for characterising the microstructure of various materials. However, it is difficult to accurately distinguish similar (body centred cubic and body centred tetragonal, with small tetragonality) phases in steels using standard EBSD software. One method to tackle the problem of phase distinction is to measure the tetragonality of the phases, which can be done using simulated patterns and cross‐correlation techniques to detect distortion away from a perfectly cubic crystal lattice. However, small errors in the determination of microscope geometry (the so‐called pattern or projection centre) can cause significant errors in tetragonality measurement and lead to erroneous results. This paper utilises a new approach for accurate pattern centre determination via a strain minimisation routine across a large number of grains in dual phase steels. Tetragonality maps are then produced and used to identify phase and estimate local carbon content. The technique is implemented using both kinetically simulated and dynamically simulated patterns to determine their relative accuracy. Tetragonality maps, and subsequent phase maps, based on dynamically simulated patterns in a point‐by‐point and grain average comparison are found to consistently produce more precise and accurate results, with close to 90% accuracy for grain phase identification, when compared with an image‐quality identification method. The error in tetragonality measurements appears to be of the order of 1%, thus producing a commensurate ∼0.2% error in carbon content estimation. Such an error makes the technique unsuitable for estimation of total carbon content of most commercial steels, which often have carbon levels below 0.1%. However, even in the DP steel for this study (0.1 wt.% carbon) it can be used to map carbon in regions with higher accumulation (such as in martensite with nonhomogeneous carbon content).

   Electron Backscatter Diffraction (EBSD) is a widely used approach for characterising the microstructure of various materials. However, it is difficult to accurately distinguish similar (BCC and BCT) phases in steels using standard EBSD software due to the small difference in crystal structure. One method to tackle the problem of phase distinction is to measure the tetragonality, or apparent ‘strain’ in the crystal lattice, of the phases. This can be done by comparing experimental EBSD patterns with simulated patterns via cross‐correlation techniques, to detect distortion away from a perfectly cubic crystal lattice. However, small errors in the determination of microscope geometry (the so‐called pattern or projection centre) can cause significant errors in tetragonality measurement and lead to erroneous results. This paper utilises a new approach for accurate pattern centre determination via a strain minimisation routine across a large number of grains in dual phase steels. Tetragonality maps are then produced and used to identify phase and estimate local carbon content. The technique is implemented using both simple kinetically simulated and more complex dynamically simulated patterns to determine their relative accuracy. Tetragonality maps, and subsequent phase maps, based on dynamically simulated patterns in a point‐by‐point and grain average comparison are found to consistently produce more precise and accurate results, with close to 90% accuracy for grain phase identification, when compared with an image‐quality identification method. The error in tetragonality measurements appears to be of the order of 1%, thus producing a commensurate error in carbon content estimation. Such an error makes an estimate of total carbon content particularly unsuitable for low carbon steels; although maps of local carbon content may still be revealing.

   Application of the method developed in this paper will lead to better understanding of the complex microstructures of steels, and the potential to design microstructures that deliver higher strength and ductility for common applications, such as vehicle components.

    

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2. Untrained, physics-informed neural networks for structured illumination microscopy

   https://doi.org/10.1364/OE.476781  

   Burns, Zachary ; Liu, Zhaowei ( February 2023 , Optics Express)

   Structured illumination microscopy (SIM) is a popular super-resolution imaging technique that can achieve resolution improvements of 2× and greater depending on the illumination patterns used. Traditionally, images are reconstructed using the linear SIM reconstruction algorithm. However, this algorithm has hand-tuned parameters which can often lead to artifacts, and it cannot be used with more complex illumination patterns. Recently, deep neural networks have been used for SIM reconstruction, yet they require training sets that are difficult to capture experimentally. We demonstrate that we can combine a deep neural network with the forward model of the structured illumination process to reconstruct sub-diffraction images without training data. The resulting physics-informed neural network (PINN) can be optimized on a single set of diffraction-limited sub-images and thus does not require any training set. We show, with simulated and experimental data, that this PINN can be applied to a wide variety of SIM illumination methods by simply changing the known illumination patterns used in the loss function and can achieve resolution improvements that match theoretical expectations.

    

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3. Integrated analysis of X-ray diffraction patterns and pair distribution functions for machine-learned phase identification

   https://doi.org/10.1038/s41524-024-01230-9  

   Szymanski, Nathan J. ; Fu, Sean ; Persson, Ellen ; Ceder, Gerbrand ( February 2024 , npj Computational Materials)

   To bolster the accuracy of existing methods for automated phase identification from X-ray diffraction (XRD) patterns, we introduce a machine learning approach that uses a dual representation whereby XRD patterns are augmented with simulated pair distribution functions (PDFs). A convolutional neural network is trained directly on XRD patterns calculated using physics-informed data augmentation, which accounts for experimental artifacts such as lattice strain and crystallographic texture. A second network is trained on PDFs generatedviaFourier transform of the augmented XRD patterns. At inference, these networks classify unknown samples by aggregating their predictions in a confidence-weighted sum. We show that such an integrated approach to phase identification provides enhanced accuracy by leveraging the benefits of each model’s input representation. Whereas networks trained on XRD patterns provide a reciprocal space representation and can effectively distinguish large diffraction peaks in multi-phase samples, networks trained on PDFs provide a real space representation and perform better when peaks with low intensity become important. These findings underscore the importance of using diverse input representations for machine learning models in materials science and point to new avenues for automating multi-modal characterization.

    

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4. An adaptive approach to machine learning for compact particle accelerators

   https://doi.org/10.1038/s41598-021-98785-0  

   Scheinker, Alexander ; Cropp, Frederick ; Paiagua, Sergio ; Filippetto, Daniele ( September 2021 , Scientific Reports)

   Machine learning (ML) tools are able to learn relationships between the inputs and outputs of large complex systems directly from data. However, for time-varying systems, the predictive capabilities of ML tools degrade if the systems are no longer accurately represented by the data with which the ML models were trained. For complex systems, re-training is only possible if the changes are slow relative to the rate at which large numbers of new input-output training data can be non-invasively recorded. In this work, we present an approach to deep learning for time-varying systems that does not require re-training, but uses instead an adaptive feedback in the architecture of deep convolutional neural networks (CNN). The feedback is based only on available system output measurements and is applied in the encoded low-dimensional dense layers of the encoder-decoder CNNs. First, we develop an inverse model of a complex accelerator system to map output beam measurements to input beam distributions, while both the accelerator components and the unknown input beam distribution vary rapidly with time. We then demonstrate our method on experimental measurements of the input and output beam distributions of the HiRES ultra-fast electron diffraction (UED) beam line at Lawrence Berkeley National Laboratory, and showcase its ability for automatic tracking of the time varying photocathode quantum efficiency map. Our method can be successfully used to aid both physics and ML-based surrogate online models to provide non-invasive beam diagnostics.

    

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5. A deep learning approach for complex microstructure inference

   https://doi.org/10.1038/s41467-021-26565-5  

   Durmaz, Ali Riza ; Müller, Martin ; Lei, Bo ; Thomas, Akhil ; Britz, Dominik ; Holm, Elizabeth A. ; Eberl, Chris ; Mücklich, Frank ; Gumbsch, Peter ( December 2021 , Nature Communications)

   Abstract Automated, reliable, and objective microstructure inference from micrographs is essential for a comprehensive understanding of process-microstructure-property relations and tailored materials development. However, such inference, with the increasing complexity of microstructures, requires advanced segmentation methodologies. While deep learning offers new opportunities, an intuition about the required data quality/quantity and a methodological guideline for microstructure quantification is still missing. This, along with deep learning’s seemingly intransparent decision-making process, hampers its breakthrough in this field. We apply a multidisciplinary deep learning approach, devoting equal attention to specimen preparation and imaging, and train distinct U-Net architectures with 30–50 micrographs of different imaging modalities and electron backscatter diffraction-informed annotations. On the challenging task of lath-bainite segmentation in complex-phase steel, we achieve accuracies of 90% rivaling expert segmentations. Further, we discuss the impact of image context, pre-training with domain-extrinsic data, and data augmentation. Network visualization techniques demonstrate plausible model decisions based on grain boundary morphology. 

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