Kishan Govind

Kishan Govind, Daniela Oliveros, Antonin Dlouhy et al.

Crystalline defects, such as line-like dislocations, play an important role for the performance and reliability of many metallic devices. Their interaction and evolution still poses a multitude of open questions to materials science and materials physics. In-situ TEM experiments can provide important insights into how dislocations behave and move. During such experiments, the dislocation microstructure is captured in form of videos. The analysis of individual video frames can provide useful insights but is limited by the capabilities of automated identification, digitization, and quantitative extraction of the dislocations as curved objects. The vast amount of data also makes manual annotation very time consuming, thereby limiting the use of Deep Learning-based, automated image analysis and segmentation of the dislocation microstructure. In this work, a parametric model for generating synthetic training data for segmentation of dislocations is developed. Even though domain scientists might dismiss synthetic training images sometimes as too artificial, our findings show that they can result in superior performance, particularly regarding the generalizing of the Deep Learning models with respect to different microstructures and imaging conditions. Additionally, we propose an enhanced deep learning method optimized for segmenting overlapping or intersecting dislocation lines. Upon testing this framework on four distinct real datasets, we find that our synthetic training data are able to yield high-quality results also on real images-even more so if fine-tune on a few real images was done.

Karina Ruzaeva, Kishan Govind, Marc Legros et al.

Quantitative Transmission Electron Microscopy (TEM) during in-situ straining experiment is able to reveal the motion of dislocations -- linear defects in the crystal lattice of metals. In the domain of materials science, the knowledge about the location and movement of dislocations is important for creating novel materials with superior properties. A long-standing problem, however, is to identify the position and extract the shape of dislocations, which would ultimately help to create a digital twin of such materials. In this work, we quantitatively compare state-of-the-art instance segmentation methods, including Mask R-CNN and YOLOv8. The dislocation masks as the results of the instance segmentation are converted to mathematical lines, enabling quantitative analysis of dislocation length and geometry -- important information for the domain scientist, which we then propose to include as a novel length-aware quality metric for estimating the network performance. Our segmentation pipeline shows a high accuracy suitable for all domain-specific, further post-processing. Additionally, our physics-based metric turns out to perform much more consistently than typically used pixel-wise metrics.

Binh Duong Nguyen, Pavlo Potapenko, Aytekin Dermici et al.

Determining, understanding, and predicting the so-called structure-property relation is an important task in many scientific disciplines, such as chemistry, biology, meteorology, physics, engineering, and materials science. Structure refers to the spatial distribution of, e.g., substances, material, or matter in general, while property is a resulting characteristic that usually depends in a non-trivial way on spatial details of the structure. Traditionally, forward simulations models have been used for such tasks. Recently, several machine learning algorithms have been applied in these scientific fields to enhance and accelerate simulation models or as surrogate models. In this work, we develop and investigate the applications of six machine learning techniques based on two different datasets from the domain of materials science: data from a two-dimensional Ising model for predicting the formation of magnetic domains and data representing the evolution of dual-phase microstructures from the Cahn-Hilliard model. We analyze the accuracy and robustness of all models and elucidate the reasons for the differences in their performances. The impact of including domain knowledge through tailored features is studied, and general recommendations based on the availability and quality of training data are derived from this.