Autonomous Synchrotron X-ray Diffraction for Phase Mapping and Materials Optimization

A.G. Kusne
National Institute of Standards & Technology,
United States

Keywords: autonomous, active learning, X-ray diffraction, synchrotron


The last few decades have seen significant advancements in materials research tools, allowing researchers to rapidly synthesis and characterize large numbers of samples - a major step toward high-throughput materials discovery. Machine learning has been tasked to aid in converting the collected materials property data into actionable knowledge, and more recently it has been used to assist in experiment design. In this talk we present the next step in machine learning for materials research - autonomous materials research systems. We first demonstrate autonomous measurement systems for phase mapping, followed by a discussion of ongoing work in building fully autonomous systems. For the autonomous measurement systems, machine learning controls X-ray diffraction measurement equipment both in the lab and at the beamline to identify phase maps from composition spreads with a minimum number of measurements. The algorithm also capitalizes on prior knowledge in the form of physics theory and external databases, both theory-based and experiment-based, to more rapidly hone in on the optimal phase map. The phase map is then exploited for functional material optimization.