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Indexing of superimposed Laue diffraction patterns using a dictionary-branch-bound approach.

Anthony Seret1, Wenqiang Gao2, Dorte Juul Jensen1

  • 1Department of Civil and Mechanical Engineering, Technical University of Denmark, Kongens Lyngby, 2800, Denmark.

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Summary

A new dictionary-branch-bound (DBB) method accurately determines multiple crystal orientations from X-ray Laue diffraction patterns. This robust technique handles noise and missing data, advancing materials characterization.

Keywords:
Laue diffractioncrystallographic orientationsindexingsuperimposed patterns

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Area of Science:

  • Materials Science
  • Crystallography
  • Diffraction Physics

Background:

  • X-ray Laue diffraction is crucial for analyzing crystallographic orientation and strain in materials.
  • Current methods struggle with indexing multiple diffraction patterns simultaneously.
  • Indexing limitations hinder comprehensive analysis of polycrystalline materials.

Purpose of the Study:

  • Introduce a novel method, dictionary-branch-bound (DBB), for simultaneous crystallographic orientation determination.
  • Address the limitations of existing methods in handling multiple Laue diffraction patterns.
  • Validate the robustness and accuracy of DBB for complex diffraction data.

Main Methods:

  • Developed the dictionary-branch-bound (DBB) algorithm.
  • Utilized simulated X-ray Laue diffraction data with varying numbers of crystals (up to 100).
  • Introduced noise, missing spots, and fake spots to test DBB's resilience and accuracy.

Main Results:

  • DBB achieved perfect indexing with a mean angular error below 0.08° in most simulations.
  • The method demonstrated robustness against added noise and missing/fake diffraction spots.
  • Successful application to synchrotron microdiffraction data confirmed practical utility.

Conclusions:

  • The dictionary-branch-bound (DBB) method offers a significant advancement for analyzing X-ray Laue diffraction data.
  • DBB enables accurate and simultaneous determination of multiple crystallographic orientations.
  • Provides practical guidelines for experimental implementation, enhancing materials characterization capabilities.