XRDUA: crystalline phase distribution maps by two-dimensional scanning and tomographic (micro) X-ray powder diffraction

Abstract

Author(s) of this paper may load this reprint on their own web site or institutional repository provided that this cover page is retained. Republication of this article or its storage in electronic databases other than as specified above is not permitted without prior permission in writing from the IUCr.For further information see http://journals.iucr.org/services/authorrights.html Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusioncontrolled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.Crystallography Journals Online is available from journals.iucr.org J. Appl. Cryst. (2014 Imaging of crystalline phase distributions in heterogeneous materials, either plane projected or in virtual cross sections of the object under investigation, can be achieved by scanning X-ray powder diffraction employing X-ray micro beams and X-ray-sensitive area detectors. Software exists to convert the twodimensional powder diffraction patterns that are recorded by these detectors to one-dimensional diffractograms, which may be analysed by the broad variety of powder diffraction software developed by the crystallography community. However, employing these tools for the construction of crystalline phase distribution maps proves to be very difficult, especially when employing microfocused X-ray beams, as most diffraction software tools have mainly been developed having structure solution in mind and are not suitable for phase imaging purposes. XRDUA has been developed to facilitate the execution of the complete sequence of data reduction and interpretation steps required to convert large sequences of powder diffraction patterns into a limited set of crystalline phase maps in an integrated fashion.

In situ compressibility of carbonated hydroxyapatite in tooth dentine measured under hydrostatic pressure by high energy X-ray diffraction

“…The a-axis parameter was determined by tracking the (310) diffraction peak appearing at q¼ 2.26-2.90 Å À 1 . The respective Debye-Scherrer rings were azimuthally integrated over 3601 around the beam center and the resulting 1D-data in the q-space were then fitted conventionally, using a pseudo-Voigt function and subtracting a 1st order orthogonal polynomial background (De Nolf et al, 2014). Each diffraction pattern was corrected to remove the effects of water scattering, by subtracting the water diffraction patterns collected under the corresponding pressure.…”

“…The diffraction patterns were analyzed using the XRDUA analysis kit (De Nolf et al, 2014). Diffraction patterns (see typical example in Fig.…”

Unravelling the mechanism of lithium insertion into and extraction from trirutile-type LiNiFeF6 cathode material for Li-ion batteries

“…26 Rietveld refinement of the structure model was performed with the software TOPAS version 4.2 (Bruker AXS). Parallel to electrochemical cycling, twodimensional XRD patterns were acquired in Debye-Scherrer transmission geometry with a Pilatus 300K-W area detector having an exposure time of 300 s. The intensities of two consecutive diffraction images were added for further evaluation, resulting in a time resolution of 10 min.…”

In-situ Synchrotron Studies of the Effect of Nitrate on Iron Artificial Pits in Chloride Solutions

“…For each electrochemical condition, several scans were carried out in different lateral positions, as shown schematically in Figure 1. The diffraction patterns were then reduced to one dimensional powder diffraction patterns with the XRDUA 23 and Fullprof software package. 24 …”