A software package for the calibration and processing of powder X-ray diffraction and small-angle X-ray scattering data is presented. It provides a multitude of data processing and visualization tools as well as a command-line scripting interface for on-the-fly processing and the incorporation of complex data treatment tasks. Customizable processing chains permit the execution of many data processing steps to convert a single image or a batch of raw two-dimensional data into meaningful data and one-dimensional diffractograms. The processed data files contain the full data provenance of each process applied to the data. The calibration routines can run automatically even for high energies and also for large detector tilt angles. Some of the functionalities are highlighted by specific use cases.

The structure of Ge₂₀Sb_xSe_80–x (x = 5, 15, 20) glasses was investigated by neutron diffraction, X-ray diffraction, and extended X-ray fine structure measurements at the Ge, Sb, and Se K-edges. For each composition, large-scale structural models were obtained by fitting simultaneously the experimental data sets in the framework of the reverse Monte Carlo simulation technique. It was found that the structures of these glasses can be described mostly by the chemically ordered network model. Ge–Se and Sb–Se bonds are preferred; Se–Se bonds in the Se-poor composition (x = 20) and M–M (M = Ge, Sb) bonds in strongly Se-rich glass (x = 5) are not needed. The quality of the fits was significantly improved by introducing Ge–Ge bonding in the nearly stoichiometric composition (x = 15), showing a violation of chemical ordering. The structure of Ge₂₀Sb_xSe_80–x was compared to that of several glasses from the three analogous systems (Ge–As–Se, Ge–As–Te, Ge–Sb–Te), and it was found that chemical short-range order becomes more pronounced upon substituting As with Sb and Se with Te. Ge–As–Se glasses behave as random covalent networks over a very broad composition range. Chemical short-range order and disorder coexist in both Te-rich and Te-poor Ge–As–Te glasses, whereas amorphous Ge₁₄Sb₂₉Te₅₇ and Ge₂₂Sb₂₂Te₅₆ are governed by strict chemical preferences.

Structural changes occurring in an Fe_72.5Cu₁Nb₂Mo₂Si_15.5B₇ alloy during a combination of constant rate heating (20 K min⁻¹) and isothermal holding at 500 and 520 °C were investigated using in situ high-energy X-ray diffraction. We found that the ferromagnetic-to-paramagnetic transition of the amorphous phase is revealed as a change in the slope of the thermal expansion curve when heating a sample at a constant rate up to 520 °C. Real space analysis by means of the atomic pair distribution function (PDF) demonstrated that the rate and extent of the thermal expansion strongly depend on the interatomic separation. The PDF proved to be a reliable method for the description of crystallization kinetics. Further it allows determination of sizes of ultrafine nanocrystals with grain sizes well below 8 nm and thus makes observation of early stages of nanocrystallization possible. Following grain growth kinetics during isothermal annealing at 500 and 520 °C we found that the activation energy of the process is 357 ± 12 kJ mol⁻¹.