Speaker
Description
Recent advances in synchrotron x-ray instrumentation have enabled the rapid acquisition of x-ray diffraction data from single crystals, allowing large contiguous volumes of scattering in reciprocal space to be collected in a matter of minutes, with data rates of several terabytes per day. NXRefine implements a complete workflow for both data acquisition and reduction of single crystal x-ray scattering to produce three-dimensional reciprocal space maps [1]. Advanced workflows already exist for the generation of Bragg peak intensities, but the goal of NXRefine is to generate a three-dimensional mesh of scattering intensity that includes both Bragg peaks and the diffuse scattering that arises from deviations from the average structure. After the initial refinement of the sample orientation, the workflow is automated in order to reduce data in real time so that it is available for inspection before a set of measurements, e.g., as a function of temperature, are complete. Furthermore, the results can be transformed into 3D-ΔPDF maps or analyzed with machine learning tools that extract the temperature dependence of peak intensities in thousands of Brillouin zones. The workflow is written as a set of Python modules that can either be run from the command line, launched from a GUI that is implemented as a plugin to NeXpy [2], or by submitting jobs to a batch queue, using an integrated workflow manager.
This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.
- https://nexpy.github.io/nxrefine/
- https://nexpy.github.io/nexpy/
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