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Preview: Forthcoming article in Journal of Applied Crystallography

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



 






A microcontroller for in situ single crystal diffraction measurements with PILATUS-2M detector under an alternating electric field
We propose a new data acquisition system for in situ single crystal diffraction with a pixel area detector under an alternating electric field.






Use of Wyckoff position splittings in the supercell model of crystals with point defects
SUPERCELL SYMMETRY AND WYCKOFF POSITION SPLITTINGS FOR DESCRIPTION OF DEFECTIVE CRYSTALS



Instrumental resolution as a function of scattering angle and wavelength as exemplified for the POWGEN instrument
We elaborate on a fundamental description of the instrument resolution file for the angular- and wavelength-dispersive case of a Rietveld refinement exemplified for the POWGEN instrument, and we show how to refine the necessary profile function parameters from a data set measured on a diamond reference sample. The analysis is performed in a 2D refinement space based on convenient variables d and d⊥.



Crystallographic Texture of Straight-Rolled α-Uranium Foils via Neutron and X-ray Diffraction
The bulk and surface textures of recrystallized straight-rolled alpha-uranium foils are established by neutron and X-ray diffraction and discussed relative to the existing literature on alpha-uranium processing textures.



DxTools: Processing large data files recorded with the Bruker D8 diffractometer
A simple, free and open-source program is presented that allows process large diffraction data files recorded with the Bruker D8 diffractometer. It can be downloaded from https://aboulle.github.io/DxTools/



Interface-sensitive imaging by an image reconstruction aided X-ray reflectivity techniqueThis article will form part of a virtual special issue of the journal, presenting some highlights of the 13th Biennial Conference on High-Resolution X-ray Diffraction and Imaging (XTOP2016).
This article describes interface-sensitive imaging of heterogeneous thin films by an image reconstruction aided X-ray reflectivity technique with an 8 mm-wide parallel beam and discusses the possibility of extracting micro-X-ray reflectivity profiles from the same data collection.



Quantitative phase analysis using observed integrated intensities and chemical composition data of individual crystalline phases. II. Quantification of materials with indefinite chemical compositions
A quantitative phase analysis technique, which can derive weight fractions of individual crystalline phases from their observed integrated intensities and chemical composition data, has been applied to the quantification of materials whose chemical compositions are unknown or indefinite because of substitutional replacements, nonstoichiometric composition etc.






Reconstruction of the near-field distribution in X-ray waveguide array
Multi-waveguide interference can be verified experimentally by reconstructing the near-field from the measured far-field diffraction pattern. This enables a direct visualization of the near-field interference pattern and the diversity of fields which can be created by multi-waveguide design, in particular a secondary quasi-focal spot. Numerical propagation using the design parameters is compared to the phase retrieval results.



Investigations into the phase composition of zirconia-based sinters with an axial texture
This paper describes the multiaxial texture of zirconia sinters used as metering nozzles and describes the correct method of phase composition determination using X-ray diffraction. Owing to phase composition changes during sample preparation, testing should be carried out on solid samples and the results corrected.



Bayesian approach to powder phase identification
A Bayesian approach to formulation of a search–match strategy for powder phase identification is proposed. Even for a simple exponential model of prior probabilities the approach provides good agreement with known results for several testing examples.



Growth of a bulk-size single crystal of sulphamic acid by an in-house developed seed rotation solution growth technique and its characterization
A good quality bulk-size sulphamic acid single crystal was grown by adopting a newly designed seed rotation technique. The crystalline perfection of the grown crystal was assessed using high-resolution X-ray diffraction and it was found to produce a single-peak rocking curve with an FWHM of 8.0′′. The optical, thermal and shock damage threshold behaviours of the crystal have been measured to assess its optimization for device fabrication.



Appearance of efficient luminescence energy transfer in doped orthovanadate nanocrystals
Efficient luminescence energy transfer in doped orthovanadate nanocrystals is reported.



The origin of striation in the metastable β phase of titanium alloys observed by transmission electron microscopy
In the present work, the striations and diffraction characteristics of the β phase of Ti-5553 alloy are thoroughly investigated.



Incorporation of interfacial roughness into recursion matrix formalism of dynamical X-ray diffraction in multilayers and superlatticesThis article will form part of a virtual special issue of the journal, presenting some highlights of the 13th Biennial Conference on High-Resolution X-ray Diffraction and Imaging (XTOP2016).
Interfacial roughness is considered as a transition layer. A method of calculation of diffraction scans from multilayered structures with interfacial roughness, which is both fast and free of numerical errors, is developed.



Threefold rotational symmetry in hexagonally shaped core–shell (In,Ga)As/GaAs nanowires revealed by coherent X-ray diffraction imagingThis article will form part of a virtual special issue of the journal, presenting some highlights of the 13th Biennial Conference on High-Resolution X-ray Diffraction and Imaging (XTOP2016).
Coherent X-ray diffraction imaging was used to detect a threefold rotational symmetry in hexagonally shaped single semiconductor nanowires. The core–shell–shell structure was resolved by probing symmetric hhh Bragg reflections.



SLADS: a parallel code for direct simulations of scattering of large anisotropic dense nanoparticle systems
SLADS is a parallel code for direct simulations of single-shot X-ray scattering of large anisotropic dense nanoparticle systems of arbitrary species and atomic configurations. Particles can be of arbitrary shapes and dispersities, and interactions between particles are considered.



Simultaneous determination of high-temperature crystal structure and texture of synthetic porous cordierite
For the first time, high-temperature evolution of the crystal texture in porous synthetic cordierite was observed by neutron diffraction. The data quality allowed determination of the lattice structure evolution, which turns out to be more significant than the crystal texture change as a function of temperature.



Robust X-ray angular correlations for the study of meso-structures
The theoretical limitations and experimental challenges of X-ray angular correlation analysis methods are investigated. Using a combination of simulated data and measurements on challenging meso-cluster samples, prepared using lithography and self-assembly, the primary experimental challenges are explored. Background scattering, data masking and inter-object interference are identified as primary challenges. Strategies to overcome correlation artifacts are presented.



Modelling and validation of particle size distributions of supported nanoparticles using the pair distribution function technique
The lognormal particle size distributions of supported nanoparticles were obtained from their pair distribution function and the results were validated with scanning transmission electron microscopy.