New developments including X-ray standing waves in the dynamical Bragg diffraction program of X-ray Server.

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.