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Forthcoming article in Journal of Applied Crystallography



Journal of Applied Crystallography covers a wide range of crystallographic topics from the viewpoints of both techniques and theory. The journal presents articles on the application of crystallographic techniques and on the related apparatus and computer



 



Evidence of Anatase Intergrowths Formed During Slow Cooling of Reduced Ilmenite
An investigation into the source of unusual features in the PXRD pattern of a slow cooled reduced ilmenite is presented. Using TEM, SAED and PDF analysis, these features were established to be due to the presence of a M3O5-anatase intergrowth phase that did not form when the sample was rapidly cooled.



In situ ferromagnetic resonance capability on a polarized neutron reflectometry beamline
The design of a polarized neutron reflectometry sample environment capable of simultaneously measuring the ferromagnetic resonance response of a magnetic thin film is presented.



Dynamic diffraction artefacts in Bragg Coherent Diffractive Imaging
Theoretical study on dynamic artefacts in the reconstruction of Bragg coherent diffractive imaging using iterative phase retrieval algorithm.



TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++
TOPAS is nonlinear least-squares optimization computer program written primarily for the analysis of crystallographic problems.



Determination of porosity in anisotropic fractal systems by neutron scattering
Anisotropic systems measured at small angles require a two-dimensional detector to observe the elliptical contours. This gives information necessary for the analysis of measurements for which the range is extended to ultra-small angles using the double-crystal technique.



Interpretation of solution scattering data from lipid nanodiscs
Solution scattering data from lipid nanodiscs is interpreted based on X-ray scattering data in an extended range of scattering vectors.



Correct interpretation of diffraction properties of quartz crystals for X-ray optics applications
Methods for correct interpretation of the Laue patterns of quartz are provided so that confusable Bragg reflections with the same Bragg angle but with different reflectivity and bandpass are clearly distinguished. This is important for the design and fabrication of quartz-based X-ray analyzers and polarizers.



Texture of nanocrystalline solids: atomic scale characterization and applications
A methodology providing a novel way of obtaining texture information from atomic configurations is presented. The effect of texture on deducing grain size from simulated X-ray diffraction curves and the texture evolution of nanocrystalline Ta under shock compression are also explored as an application case of texture analysis.






Deconvolution of instrument and Kα2 contributions from X-ray powder diffraction patterns using nonlinear least squares with penalties
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.



Hindered nematic alignment of hematite spindles in poly(N-isopropyl­acrylamide) hydrogels: a small-angle X-ray scattering and rheology study
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.



EBSD-assisted Laue microdiffraction for microstrain analysis
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.



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



An optimized SEC-SAXS system enabling high X-ray dose for rapid SAXS assessment with correlated UV measurements for biomolecular structure analysis
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.



Grating-based holographic diffraction methods for X-rays and neutrons: phase object approximation and dynamical theory
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.






Evaluation of nano- and mesoscale structural features in composite materials through hierarchical decomposition of the radial distribution function
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.



Organizing a crystallization laboratory
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.



CAPOW: a standalone program for the calculation of optimal weighting parameters for least-squares crystallographic refinements
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.



Aluminium diboride-type structure in Ethiopian opal-CT revealed by fast Fourier transform
The structure of a natural CT opal from Ethiopia is explored with a new method, using Fourier transformation, applied to scanning electron microscope images.



Inverse transformation: unleashing spatially heterogeneous dynamics with an alternative approach to XPCS data analysis
This work describes an inverse transform approach for analysis of X-ray photon correlation spectroscopy (XPCS) data that reveals dynamic heterogeneity.



DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs
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.