A convolutional neural network for defect classification in Bragg coherent X-ray diffraction

• Main Authors: Bruce Lim, Ewen Bellec, Maxime Dupraz, Steven Leake, Andrea Resta, Alessandro Coati, Michael Sprung, Ehud Almog, Eugen Rabkin, Tobias Schulli, Marie-Ingrid Richard
• Format: Article
• Language: English
• Published: Nature Publishing Group 2021-07-01
• Series: npj Computational Materials
• Online Access: https://doi.org/10.1038/s41524-021-00583-9

Abstract Coherent diffraction imaging enables the imaging of individual defects, such as dislocations or stacking faults, in materials. These defects and their surrounding elastic strain fields have a critical influence on the macroscopic properties and functionality of materials. However, their identification in Bragg coherent diffraction imaging remains a challenge and requires significant data mining. The ability to identify defects from the diffraction pattern alone would be a significant advantage when targeting specific defect types and accelerates experiment design and execution. Here, we exploit a computational tool based on a three-dimensional (3D) parametric atomistic model and a convolutional neural network to predict dislocations in a crystal from its 3D coherent diffraction pattern. Simulated diffraction patterns from several thousands of relaxed atomistic configurations of nanocrystals are used to train the neural network and to predict the presence or absence of dislocations as well as their type (screw or edge). Our study paves the way for defect-recognition in 3D coherent diffraction patterns for material science.