DXRD: a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs.

Area of Science:

• Materials Science
• Crystallography
• Computational Physics

Background:

• Dynamical X-ray diffraction (DXRD) is crucial for understanding crystal structures and designing X-ray optics.
• Existing software often requires specialized knowledge, limiting accessibility for general users.
• Accurate computation of multi-beam diffraction is essential for advanced applications.

Purpose of the Study:

• Introduce the DXRD program suite for dynamical X-ray diffraction analysis.
• Provide user-friendly graphical interfaces for complex crystallographic calculations.
• Develop a versatile tool for designing and characterizing crystal-based X-ray optics.

Main Methods:

• Development of a suite of dynamical theory programs for X-ray diffraction.
• Implementation of interactive graphical user interfaces (GUIs) for ease of use.
• Utilizing a universal 4N × 4N matrix method for arbitrary N-beam diffraction computations.

Main Results:

• The DXRD suite computes plane-wave Darwin curves and rocking curves for various diffraction geometries (Bragg, Laue, grazing-incidence, backward).
• A GUI-based N-beam diffraction program accurately handles arbitrary geometries.
• A mapping program visualizes multiple-beam diffraction lines in the azimuth-energy system.

Conclusions:

• DXRD is a powerful and convenient software tool for designing synchrotron/X-ray optics.
• It facilitates crystal characterization, X-ray spectroscopy, and diffraction teaching.
• The user-friendly interface makes advanced dynamical X-ray diffraction accessible to a broader audience.