issue contents

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767

February 2018 issue

Early view articles

Journal cover

research papers


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The concept, design and performance of the variable-wavelength Bonse–Hart ultra-small-angle neutron scattering diffractometer KOOKABURRA at ANSTO are described.


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The structure of a natural CT opal from Ethiopia is explored with a new method, using Fourier transformation, applied to scanning electron microscope images.

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This work describes an inverse transform approach for analysis of X-ray photon correlation spectroscopy (XPCS) data that reveals dynamic heterogeneity.

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Python-based applications streamline stock and sample management in a medium-throughput crystallization laboratory and yield information as to what chemicals are used in crystallization trial optimization.

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An electron backscatter diffraction (EBSD)-assisted X-ray Laue microdiffraction (µLaue) method has been developed to determine local strain in materials with complex microstructures. The method uses EBSD data on crystal orientation as starting information for a µLaue pattern indexing procedure with template matching. The final determination of strain from the analysis of a µLaue pattern composed of a large number of intricate and closely located peaks becomes possible in an automatic way.

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This paper presents a comparison of grating-based holography using X-rays and neutrons and tests the validity of analysis methods based on a weak phase approximation.

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A computationally efficient tool, based on the natural hierarchical structure present in composite materials containing crystalline and amorphous domains, is demonstrated to rapidly extract structural information without the need of high-performance computing resources.

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Nematic order parameters and orientational distribution functions of anisotropic magnetic hematite particles suspended in water and embedded in different poly(N-isopropylacrylamide) hydrogels are determined by means of small-angle X-ray scattering. Owing to particle–matrix interactions, the field-induced nematic alignment of the particles is progressively hindered by the increasing elasticity of the polymer network.

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Size exclusion chromatography (SEC) small-angle X-ray scattering (SAXS) is a powerful structural biology tool where the best outcomes are obtained through an optimized experimental approach. Optimization of SEC and integration of a sheath flow sample environment into the Australian Synchrotron's SAXS/WAXS beamline has greatly improved data quality and the ability to deal with difficult protein samples.

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A new deconvolution method based on least squares and penalty functions has been developed; critical to its success is a conjugate gradient solution routine for solving the matrix equation Ax = b.

computer programs


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A C++ library for calculation of structure factors from the Hansen–Coppens multipolar model of crystal electron density, featuring parallel implementation for multi-core processors and graphics processing units, is presented.

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A new standalone program to calculate optimized values for weighting parameters, CAPOW, is presented along with enhanced visualization tools for analysing statistical distributions of data.

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This work describes the software package CONTIN XPCS for inverse transform analysis of X-ray photon correlation spectroscopy data.

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TOPAS is nonlinear least-squares optimization computer program written primarily for the analysis of crystallographic problems.

addenda and errata


book reviews


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