The atomic pair distribution function (PDF) method was used to study the structure of cesium aluminosilicate geopolymer (Cs2O·Al2O3·4SiO2·xH2O, with x ∼ 11). The geopolymer was prepared by reacting metakaolin with cesium silicate solution followed by curing at 50 °C for 24 h in a sealed container. Heating of Cs-geopolymer above 1000 °C resulted in formation of crystalline pollucite (CsAlSi2O6). PDF refinement of the pollucite phase formed displayed an excellent fit over the 10−30 A range when compared with a cubic pollucite model. A poorer fit was attained from 1−10 A due to an additional amorphous phase present in the heated geopolymer. On the basis of PDF analysis, unheated Cs-geopolymer displayed structural ordering similar to pollucite up to a length scale of ∼9 A, despite some differences. Our results suggest that hydrated Cs+ ions were an integral part of the Cs-geopolymer structure and that most of the water present was not associated with Al-OH or Si-OH bonds.

Atomic Structure of a Cesium Aluminosilicate Geopolymer : A Pair Distribution Function Study

Correction procedures for obtaining accurate X-ray structure factors from large area detectors are considered, including subpanel effects, over excited pixels and careful intensity corrections. Problems associated with data normalization, the use of a pixel response correction from a glass standard and minimization of systematic errors are also discussed. Data from glassy GeSe2 and liquid water measured with a Perkin Elmer amorphous-Silicon detector are used to demonstrate the effectiveness of these correction procedures. This requires reduction of systematic errors in the measured intensity to around the 0.1% level. Published by Elsevier B.V.

Area detector corrections for high quality synchrotron X-ray structure factor measurements

The atomic-scale structure of nanocrystalline BaxSr1-xTiO3 (x = 1, 0.5, 0) powders has been studied using high-energy X-ray diffraction, Rietveld refinement, and the atomic pair distribution function technique. The studies show that the materials are well-ordered at nanometer length distances. The three-dimensional atomic ordering in Ba0.5Sr0.5TiO3 and SrTiO3 nanopowders may well be described by a cubic structure of the perovskite type, similar to that occurring in the corresponding bulk crystals. The three-dimensional atomic ordering in BaTiO3 is more complex. It is cubic-like on average, but locally shows slight distortions of a tetragonal-type. The new structural information helps one to understand better the dielectric properties of these nanomaterials.

Atomic-Scale Structure of Nanocrystalline BaxSr1-xTiO3 (x = 1, 0.5, 0) by X-ray Diffraction and the Atomic Pair Distribution Function Technique

Amorphous films and coatings are rapidly growing in importance. Yet, there is a dearth of high-quality structural data on sub-micron films. Not understanding how these materials assemble at atomic scale limits fundamental insights needed to improve their performance. Here, we use grazing-incidence x-ray total scattering measurements to examine the atomic structure of the top 50–100 nm of Ta2O5 films; mirror coatings that show high promise to significantly improve the sensitivity of the next generation of gravitational-wave detectors. Our measurements show noticeable changes well into medium range, not only between crystalline and amorphous, but also between as-deposited, annealed and doped amorphous films. It is a further challenge to quickly translate the structural information into insights into mechanisms of packing and disorder. Here, we illustrate a modeling approach that allows translation of observed structural features to a physically intuitive packing of a primary structural unit based on a kinked Ta-O-Ta backbone. Our modeling illustrates how Ta-O-Ta units link to form longer 1D chains and even 2D ribbons and how doping and annealing influences formation of 2D order. We also find that all the amorphousTa2O5 films studied in here are not just poorly crystalline but appear to lack true 3D order.

/pdf/measurement-and-modeling-of-short-and-medium-range-order-in-4rr02ewxz9.pdf

Measurement and Modeling of Short and Medium Range Order in Amorphous Ta2O5 Thin Films.

The three-dimensional structure of nanocrystalline GaN has been studied by X-ray diffraction, Rietveld and atomic pair distribution function (PDF) analyses. The material is of very limited structural coherence, yet possess a well-defined atomic arrangement resembling the wurtzite structure. The study demonstrates the great power of X-ray diffraction and the PDF approach in determining the three-dimensional structure of nanocrystalline materials.

/pdf/structure-of-nanocrystalline-gan-from-x-ray-diffraction-31liee4l1f.pdf

Structure of nanocrystalline GaN from X-ray diffraction, Rietveld and atomic pair distribution function analyses

http://people.cst.cmich.edu/petko1vg/GeSe2.pdf

Rapid structure determination of disordered materials: study of GeSe2 glass

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Rapid structure determination of disordered materials: study of GeSe2 glass