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Specifics of the data processing of precession electron diffraction tomography data and their implementation in the

Lukáš Palatinus1, Petr Brázda1, Martin Jelínek1

  • 1Institute of Physics of the AS CR, v.v.i., Na Slovance 2, 182 21 Prague, Czech Republic.

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Summary

Electron diffraction tomography (EDT) data analysis is improved with new methods for handling unique rocking curves and refining crystal orientation. These advancements enhance the accuracy of structural analysis from electron diffraction data.

Keywords:
crystal orientationelectron diffraction tomographyprecession electron diffractionprofile fittingserial electron crystallography

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Area of Science:

  • Materials Science
  • Crystallography
  • Electron Microscopy

Background:

  • Electron diffraction tomography (EDT) shares similarities with X-ray diffraction but has unique data characteristics.
  • Specific challenges in EDT include a distinctive double-peaked rocking curve ('the camel') and potential errors in crystal orientation estimation.

Purpose of the Study:

  • To address the specific challenges in processing electron diffraction tomography data.
  • To implement robust methods for intensity extraction and crystal orientation refinement in EDT data analysis.

Main Methods:

  • Developed an approximation using a pseudo-Voigt function for the 'camel' rocking curve to enable intensity extraction via profile fitting.
  • Introduced a least-squares optimization method for refining crystal orientation on a frame-by-frame basis using simulated diffraction patterns.
  • Integrated these methods into the PETS 2.0 software for comprehensive EDT data processing.

Main Results:

  • The 'camel' rocking curve can be accurately modeled and used for intensity extraction.
  • The proposed orientation refinement method achieves typical angular accuracy of less than 0.05° for frame orientations.
  • The PETS 2.0 program now incorporates a complete workflow for processing EDT data, including these specific features.

Conclusions:

  • The developed methods effectively handle the unique aspects of electron diffraction data.
  • PETS 2.0 provides a powerful and accurate tool for electron diffraction tomography data analysis.
  • These advancements contribute to more reliable structural determination using EDT.