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

Abstract

The DXRD program suite consisting of a series of dynamical-theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphic user interfaces (GUIs) allow general users to make complicated calculations with minimal effort. It can calculate plane-wave Darwin curves of single crystals (or multiple crystals) for both the Bragg and Laue cases, including grazing-incidence diffraction and backward diffraction (with Bragg angles approaching 90 degrees). It is also capable of simulating rocking curves for divergent incident X-ray beams with finite bandwidths. A unique capability of DXRD is that it provides, for the first time, a convenient GUI-based multiple-beam diffraction program that can accurately compute arbitrary N-beam diffraction of any geometry using a universal 4Nx4N matrix method. DXRD also provides a mapping program for plotting the entire multiple-beam diffraction lines (monochromator glitches) in the azimuth-energy coordinate system. All these functions make DXRD a convenient and powerful software tool for designing crystal-based synchrotron/X-ray optics (monochromators, analyzers, polarizers, phase plates, etc) and for crystal characterization, X-ray spectroscopy and X-ray diffraction teaching.