Poster Presentation Crystal36-AXAA Conference 2026

RSstitcher: A Powerful Tool for Wide-Range Reciprocal Space Mapping (WR-RSM) Reconstruction (143412)

Tony Wang 1 , Michael Jones 1 , Adam Smith 2
  1. Central Analytical Research Facility, Queensland University of Technology, Brisbane, QLD, Australia
  2. eResearch, Queensland University of Technology, Brisbane, QLD, Australia

Conventional one-dimensional (1D) powder diffraction in Bragg-Brentano geometry only measures the reciprocal space direction perpendicular to the sample surface, and the relative peak intensities of the resulting 1D data strongly depends on the degree of random crystal orientations in the specimen. In contrast, Wide-Range Reciprocal Space Mapping (WR-RSM) reconstructed from two-dimensional (2D) diffraction images can provide a comprehensive view of the crystalline phases and crystallographic texture of bulk materials [1], thin films, functional devices, and other crystalline materials.

RSstitcher, a Python-based webtool we made for WR-RSM reconstruction is capable of reconstructing WR-RSMs from 2D diffraction frames acquired not only under symmetric scanning geometries, but also under ω-φ compensated side-inclination GID geometries [2,3]. The former enables WR-RSM measurement on any laboratory diffractometer equipped with a cradle and a 2D detector of any sensor size (Figure 1). The latter essentially enables laboratory X-ray diffractometers to collect Grazing-Incidence Wide-Angle X-ray Scattering (GI-WAXS) data for thin-film samples —measurements that conventionally requires synchrotron radiation facilities (Figure 2).

The RSstitcher software features below advantages:

  1. correctly calculates reciprocal space coordinates for diffraction spots recorded on 2D frames, evidenced by overlapping same hkl reflections collected by neighbouring 2D frames;
  2. the first WR-RSM software enabled diffraction intensity correction caused by sample self-absorption, which enables texture characterisations in WR-RSM measurements;
  3. allows subsequent quantitative analysis on the reconstructed WR-RSM data, including integration into 1D data for conventional XRPD analysis, and integration for intensity profiles on Debye curves for texture analysis.
  4. allows customisation of image resolutions of the generated WR-RSM plots for journal publications.

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Figure 1. WR-RSM of fibre textured satin spar reconstructed from 2D frames collected using LynxEye XE-T detector on a D8 Advance

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Figure 2. WR-RSM of PEDOT coating on PET substrate reconstructed from 2D frames collected using Hypix3000 detector on a SmartLab

 

References:

[1] Wang, X., et al. (2024). J. Appl. Crystallogr. 57, 240-247.

[2] Wang, X. & van Riessen, A. (2017). Powder Diffr. 32, S9–S15.

[3] Wang, X. (2021). J. Appl. Crystallogr. 54, 1424–1436.