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A complete comparison of simulated electron diffraction patterns using different parameterizations of the electron

I Lobato1, D Van Dyck1

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Summary

This study evaluates electron scattering factor parameterizations for electron diffraction intensity calculations. Accurate parameterizations are crucial for precise simulations, especially with advanced experimental techniques.

Keywords:
Electron diffractionElectron scattering factorsPhonons

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Area of Science:

  • Materials Science
  • Crystallography
  • Computational Physics

Background:

  • Advancements in experimental techniques necessitate precise electron scattering factors for accurate simulations.
  • Electron scattering factors are fundamental for interpreting electron diffraction and high-resolution imaging data.

Purpose of the Study:

  • To systematically assess the accuracy of different electron scattering factor parameterizations.
  • To compare their performance in calculating electron diffraction intensities under various conditions.

Main Methods:

  • Investigated main parameterizations of electron scattering factors.
  • Calculated electron diffraction intensities using these parameterizations.
  • Compared results for undisplaced lattice and frozen phonon models.

Main Results:

  • Main parameterizations are consistent for thin specimens and low-angle scattering.
  • Parameterizations with correct asymptotic behavior yield similar results for both models.
  • Discrepancies arise for specific specimen thicknesses and crystallographic reflections.

Conclusions:

  • The choice of electron scattering factor parameterization impacts simulation accuracy, particularly for thicker specimens or specific reflections.
  • Parameterizations with correct asymptotic behavior are recommended for reliable electron diffraction intensity calculations.