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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



 



On some aspects of crystallization process energetics, logistic new-phase nucleation kinetics, crystal size distribution, Ostwald ripening
An intriguing analogy between crystallization process and harmonic oscillation is established. It is argued that the crystallizing system responds to the change in its energetic status according to the well-known Le Châtelier – Braun principle.






More features, more tools, more CrysTBox
CrysTBox is a suite of four tools for automated quantitative analysis of TEM images and two crystallographic visualization tools. Recent development of this freely available package is described.












Pattern Decomposition for residual stress analysis – A generalization under consideration of elastic anisotropy and extension on higher symmetry Laue classes
Decomposition of multiphase diffraction patterns with respect to residual stress implementing the effects of elastic anisotropy.



An in situ USAXS–SAXS–WAXS study of precipitate size distribution evolution in a model Ni-based alloyThis 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).
Combined ultra-small-, small- and wide-angle X-ray scattering (USAXS–SAXS–WAXS) provides in situ evaluation of the precipitate size distribution (PSD) and phase structure temporal evolution during heat treatment. A method for extraction of an arbitrary PSD in the presence of interparticle interactions is described and illustrated for study of PSD evolution.






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



Single-shot full strain tensor determination with microbeam X-ray Laue diffraction and a 2D energy dispersive detector
Simultaneously measuring changes in energy and reflection angle of Laue spots with respect to a reference position we can measure all lattice parameters of a unit cell and calculate the full strain/stress tensors in a single shot experiment with high spatial resolution.



CrystalWalk: crystal structures, step-by-step
CrystalWalk is a crystal editor and visualization software designed for teaching materials science and engineering. Based on WebGL/HTML5, it provides an accessible and interactive platform to students, teachers and researchers.



Instrumental resolution as a function of scattering angle and wavelength as exemplified for the POWGEN instrument
A fundamental description of the instrument resolution file is elaborated for the angular- and wavelength-dispersive cases of Rietveld refinement, exemplified for the POWGEN instrument. It is shown how to refine the necessary profile function parameters from a dataset measured on a diamond reference sample. The analysis is performed in a two-dimensional 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 α-uranium foils are established by neutron and X-ray diffraction and discussed relative to the existing literature on α-uranium processing textures.



Path length dependent neutron diffraction peak shifts observed during residual strain measurements in U–8 wt% Mo castings
This study reports an angular diffraction peak shift that scales linearly with the neutron beam path length traveled through the diffracting sample. A hypothesis for the origin of this shift is presented, based upon non-ideal focusing of the neutron monochromator in combination with changes to the wavelength distribution reaching the detector due to factors such as attenuation.



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



Calculation of two-dimensional scattering patterns for oriented systems
A versatile procedure to calculate two-dimensional scattering patterns from oriented systems is presented.



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; the possibility of extracting micro-X-ray reflectivity profiles from the same data collection is discussed.



Epitaxial Ni nanoparticles on CaF2(001), (110) and (111) surfaces studied by three-dimensional RHEED, GIXD and GISAXS reciprocal-space mapping techniques
An advanced three-dimensional reciprocal-space mapping by reflection high-energy electron diffraction (RHEED), grazing-incidence X-ray diffraction (GIXD) and grazing-incidence small-angle X-ray scattering (GISAXS)has been applied to study arrays of magnetically ordered Ni islands grown epitaxially on the surface of differently oriented CaF2/Si layers.



Quantitative phase analysis using observed integrated intensities and chemical composition data of individual crystalline phases: 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 an X-ray waveguide arrayThis 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).
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 that can be created by multi-waveguide design, in particular a secondary quasi-focal spot. Numerical propagation using the design parameters is compared with 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.