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AI-Based X-Ray and Neutron Scattering Techniques

Autonomous XRD Data at BNL

Development of AI tools for analyzing the structure of materials from x-ray and Neutron scattering techniques — X-Ray and neutron scattering techniques can be powerful tools for studying the atomic structure and magnetic ordering in materials. Yet in many cases the analysis of scattering data is a manual process. Work in this program develops physics-based AI algorithms to improve the robustness, efficiency, and reproducibility of the analysis.

In some scattering techniques (such as neutron spin wave echo or extended x-ray absorption fine structure spectroscopy) the measurements are slow, requiring long counting times to collect the signal. In this case it can be intractable to exhaustively measure the entire search space. In other techniques (such as High-speed XRD) the bottleneck to the knowledge generation from these measurements is the analysis. Both of these cases can be addressed by replacing the manual analysis with an algorithmic data pipeline.


  • Autonomous Phase Mapping
    • Autonomous phase mapping at CHESS (Cornell High Energy Synchrotron Source): Autonomous mapping of the crystal structure of materials in a composition spread combinatorial wafers using synchrotron x-ray diffraction at CHESS.
    • CAMEO (Closed-Loop Autonomous System for Exploration and Optimization): Autonomously and simultaneously maps both the structure and properties of materials in combinatorial wafers using x-ray diffraction in conjunction with property measurement devices.
  • Optimizing Knowledge Generation
    • ANDiE (Autonomous Neutron Diffraction Explorer) - Autonomously chooses which neutron powder diffraction measurements in 2θ-space and temperature-space to discover the magnetic ordering in materials.
    • Autonomous neutron spin-wave echo - Autonomously chooses neutron spin-wave echo measurements to maximize the information gain.
    • Autonomous EXAFS (Extended X-ray Absorption Fine Structure)
  • Interpreting Large Datasets:
    • Bayesian Rietveld Refinement - Bayesian inference of correlated sets of powder x-ray diffraction spectra to determine and refine the structures of the materials in the sets. 
    • HIgh-speed XRD - High-speed algorithmic analysis of high-speed x-ray diffraction measurements of phase transitions.
Created May 5, 2023, Updated August 15, 2023