Program for the X-Ray Phase Analysis of Synchrotron Data

Abstract

A system of automated software and methodological support SPAAR XRD is developed to process sets of diffraction patterns obtained from synchrotron-radiation sources, enabling analysis of the phase composition and structural parameters of materials. This system incorporates a range of methods and software tools for both the 3D and 2D visualization of diffraction patterns, selection of informative patterns, cluster X‑ray phase identification, and multireflection quantitative X-ray phase analysis using the reference-intensity-ratio method. It also calculates the sizes of coherent-scattering regions employing the simplified Scherrer method. The paper presents results from using this system to analyze a series of diffraction patterns collected during two in situ experiments conducted with a vacuum electron–ion–plasma installation developed at the Tomsk Center of Competence in Beam-Plasma Engineering and Synchrotron Research, Institute of High Current Electronics, Siberian Branch, Russian Academy of Sciences. The study examines the high-temperature phase transition between the compounds YbaCo₄O_8.4 and YbaCo₄O₇ over the temperature range of 300–460°C. It also investigates the phase-formation process in multilayer Y–Al–O coatings, which are formed through the alternate deposition of Y and Al on a WC8 alloy substrate in an argon–oxygen environment at 350°C.