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Modeling dynamical electron scattering with Bethe potentials and the scattering matrix.

A Wang1, M De Graef1

  • 1Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA.

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Summary

Bethe potentials, a perturbation approach for electron scattering, are adapted to the scattering matrix formalism for efficient defect simulations. This method reduces computation time by simplifying the dynamical matrix and classifying beams as strong or weak.

Keywords:
61.05.jd61.72.FfBethe potentialDynamical scatteringImage simulation

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Electron Microscopy

Background:

  • Bethe potentials were developed in 1928 as a perturbation method to simplify dynamical electron scattering.
  • The traditional Bloch wave representation for Bethe potentials is computationally intensive for defect simulations.
  • Efficient simulation techniques are crucial for interpreting electron microscopy data.

Purpose of the Study:

  • To adapt the Bethe potential perturbation approach to the scattering matrix formalism.
  • To enhance the efficiency of defect image simulations in electron microscopy.
  • To provide guidelines for selecting strong and weak beams in the adapted method.

Main Methods:

  • Application of the Bethe potential perturbation approach to the scattering matrix formalism.
  • Development of a threshold criterion for separating diffracted beams into strong and weak sets.
  • Analysis of parameters influencing threshold selection, including atomic number, voltage, and temperature.

Main Results:

  • Significant reduction in the size of the dynamical matrix, leading to decreased computation time.
  • A practical adaptation of Bethe potentials for defect simulations using the scattering matrix method.
  • Identification of key parameters affecting the strong/weak beam separation criterion.

Conclusions:

  • The scattering matrix formalism offers a more adaptable and computationally efficient alternative for Bethe potential-based defect simulations.
  • The proposed threshold criterion and parameter guidelines facilitate the practical application of this method.
  • This work improves the simulation capabilities for understanding crystal defects using electron scattering techniques.