Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples

Area of Science:

• Crystallography
• Materials Science
• Computational Chemistry

Background:

• Analyzing single-crystal X-ray diffraction (SC-XRD) data from multiphase mixtures is challenging due to overlapping reflections from multiple domains.
• Automatic indexing of reflections from individual domains is often impossible with conventional methods.

Purpose of the Study:

• To introduce the Domain Auto Finder (DAFi) program for analyzing SC-XRD data from multiphase microcrystalline solids and powders.
• To develop an algorithm capable of identifying subsets of reflections from individual domains within complex datasets.

Main Methods:

• The Domain Auto Finder (DAFi) algorithm identifies subsets of reflections from individual domains in SC-XRD data.
• The algorithm does not require prior crystallographic information and is not limited by the number of phases or domains.
• Indexing of identified subsets is performed using standard crystallographic packages.

Main Results:

• DAFi successfully processes SC-XRD data from multiphase materials, including microcrystalline solids and powders.
• Validation on a basalt rock and high-pressure yttrium-nitrogen compounds demonstrates DAFi's effectiveness.
• The algorithm enables online processing of SC-XRD data at synchrotron facilities.

Conclusions:

• DAFi is a powerful and versatile software for the analysis of multiphase polycrystalline and microcrystalline materials.
• Its ability to handle complex datasets and perform real-time processing makes it valuable for advanced materials research.
• DAFi facilitates the study of materials under extreme conditions and in dynamic experimental settings.