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FORTRAN source listing for simulating three-dimensional convergent beam patterns with absorption by the Bloch wave

J M Zuo1, K Gjonnes, J C Spence

  • 1Department of Physics, Arizona State University, Tempe 85287.

Journal of Electron Microscopy Technique
|May 1, 1989
PubMed
Summary

A new FORTRAN program calculates 2D intensity distributions in convergent-beam electron diffraction (CBED) patterns from perfect crystals using the Bloch-wave method. This advanced simulation includes 3D dynamical diffraction and absorption effects for accurate microdiffraction analysis.

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Crystallography

Background:

  • Convergent-beam electron diffraction (CBED) is a powerful technique for crystal structure determination.
  • Accurate simulation of CBED patterns is crucial for interpreting experimental data.
  • Existing methods may have limitations in handling complex diffraction scenarios.

Purpose of the Study:

  • To provide a computational tool for simulating 2D CBED intensity distributions.
  • To implement a robust method capable of handling 3D dynamical diffraction effects.
  • To offer a flexible program for various crystal structures, including absorption corrections.

Main Methods:

  • Development of a FORTRAN computer program.
  • Utilizes the eigenvalue or Bloch-wave method for dynamical diffraction calculations.

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  • Incorporates "EISPACK" subroutines for matrix diagonalization.

    • Main Results:

    • The program accurately calculates 2D intensity distributions in CBED patterns.
    • It handles three-dimensional dynamical diffraction, including higher-order Laue zone effects without approximation.
    • The code supports both centrosymmetric and noncentrosymmetric crystal structures and includes absorption corrections.

    Conclusions:

    • The developed program offers a comprehensive tool for CBED pattern simulation.
    • It enables detailed analysis of perfect crystal structures through advanced dynamical diffraction modeling.
    • The availability of the source code facilitates further research and application in electron diffraction.