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Stress Distribution During Cold Compression of Rocks and Mineral Aggregates Using Synchrotron-based X-Ray Diffraction
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New developments including X-ray standing waves in the dynamical Bragg diffraction program of X-ray Server.

Sergey Stepanov1

  • 1Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Building 436D, Argonne, IL 60439, USA.

Journal of Applied Crystallography
|October 21, 2021
PubMed
Summary

The X-ray Server

Keywords:
X-ray standing wavesdynamical X-ray diffractiongrazing incidencemultilayers

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Crystallography

Background:

  • The X-ray Server is a popular online tool for modeling X-ray diffraction and scattering.
  • The dynamical diffraction program is a key component, accounting for 34% of total usage.
  • Current models handle strained crystals and multilayers in various geometries.

Purpose of the Study:

  • To enhance the dynamical diffraction program within the X-ray Server.
  • To improve computational efficiency and expand modeling capabilities.
  • To introduce new features for advanced X-ray analysis.

Main Methods:

  • Revision of the core equations governing dynamical diffraction calculations.
  • Implementation of algorithms for X-ray standing wave calculations.
  • Development of new modules for monolayer diffraction analysis.

Main Results:

  • Achieved a tenfold increase in calculation speed for most use cases.
  • Successfully integrated X-ray standing wave calculations.
  • Added new functionalities for modeling diffraction from single atomic layers.

Conclusions:

  • The revised dynamical diffraction program offers significantly improved performance and expanded capabilities.
  • These enhancements make the X-ray Server a more powerful tool for researchers in materials science and condensed matter physics.
  • The updated program facilitates more accurate and efficient modeling of complex X-ray interactions.