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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


Growth of bulk size single crystal of Sulphamic acid by indigenously developed seed rotation solution growth technique and its characterization
Good quality of Bulk size Sulphamic single crystal was grown by adopting newly designed seed rotation technique (SRT). Crystalline perfection of grown crystal was assessed using HRXRD and found to be single peak with FWHM 8.0 arc second. Optical, Thermal and shock damage threshold of Sulphamic bulk single crystal has been measured to find its optimisation for device fabrication.

Appearance of efficient luminescence energy transfer in doped orthovanadate nanocrystals
Efficient luminescence energy transfer in doped orthovanadate nanocrystals

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

Three-fold rotational symmetry in hexagonally shaped core-shell (In,Ga)As/GaAs nanowires revealed by coherent X-ray diffraction imaging
Using coherent X-ray diffraction imaging we detect a three-fold rotational symmetry in hexagonally shaped single semiconductor nanowires. The core-shell-shell structure was resolved by probing symmetric (hhh) Bragg reflections.

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

Raoult's law revisited: accurately predicting equilibrium relative humidity points for humidity control experiments
The equilibrium relative humidity values for a number of the most commonly used precipitants in biological macromolecule crystallization have been measured using a new humidity control device. A simple argument in statistical mechanics demonstrates that the equilibrium vapour pressure of a solvent is proportional to its mole fraction in an ideal solution (Raoult's law). The same argument can be extended to the case where the solvent and solute molecules are of different sizes.

Effect of screw threading dislocations and inverse domain boundaries in GaN on the shape of reciprocal-space mapsThis article will form part of a virtual special issue of the journal, presenting some highlights of the 13 th Biennial Conference on High-Resolution X-ray Diffraction and Imaging (XTOP2016).
Polar GaN layers containing domains with inverse polarities are studied by means of high-resolution X-ray diffraction and transmission electron microscopy. It is shown how the presence of inversion domain boundaries can be recognized directly from reciprocal-space maps measured by X-ray diffraction.

Back-exchange of deuterium in neutron crystallography: characterization by IR spectroscopy
The application of infrared (IR) spectroscopy to the analysis of D2O/H2O back-exchange in samples used for neutron crystallography is described.

Combined scanning X-ray diffraction and holographic imaging of cardiomyocytes
This article presents scanning small-angle X-ray scattering (SAXS) experiments performed on the actomyosin assemblies in freeze-dried cardiac muscle cells by scanning the sample through a sub-micrometre focused beam. The scanning SAXS experiments were advantageously combined with full-field holographic imaging to complement the X-ray diffraction with real-space imaging.

Investigation of the multiplet structures and crystal field effects of a TiO6 3d1 cluster based on configuration interaction calculations
Configuration interaction cluster calculations have been performed to understand the LaTiO3 Ti L23-edge absorption spectrum, providing a comprehensive understanding of the multiplet structures. Detailed temperature- and polarization-dependent simulations reveal the low-temperature orbital state, the orbital–lattice interactions and the orbital polarizations in the compound.

The real background and peak asymmetry in diffraction on nanocrystalline metals
The analysis of peak asymmetry induced by a size-dependent lattice constant is presented. A method is developed for recovering this size dependency, together with the column length distribution for metal nanocrystals with negligible microstrain broadening.

The microstructure of Si surface layers after plasma-immersion He+ ion implantation and subsequent thermal annealingThis 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).
A set of complementary methods (high-resolution X-ray reflectivity, high-resolution X-ray diffraction, transmission electron microscopy and atomic force microscopy) were used to study structural changes in the surface Si layer after high-dose low-energy (2 keV) He+ plasma-immersion ion implantation and subsequent thermal annealing. This combination is proved to be a powerful tool for complete structural diagnostics of nanoscale He+ ion implanted Si layers, especially in the ultra-low-energy implantation regime.

λ/2 contamination in X-ray diffraction data – the impact of heavy atoms
Differences in f′ and f′′, absorption and wavelength dispersion are discussed with respect to correction of diffraction data for λ/2 contamination.

How do specimen preparation and crystal perfection affect structure factor measurements by quantitative convergent-beam electron diffraction?
The influence of specimen preparation and crystal perfection on the measurement of structure factors and bonding by quantitative convergent-beam electron diffraction is assessed in detail. Whilst CeB6 is the subject of this study, the findings and methods apply to all hard brittle crystalline materials.

The fluence–resolution relationship in holographic and coherent diffractive 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).
In this work the fluence efficiency of two coherent X-ray imaging techniques is studied by numerical experiments. The techniques surveyed are near-field holography and far-field diffraction imaging.

Observation of sagittal X-ray diffraction by surface acoustic waves in Bragg geometryThis 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).
X-ray Bragg diffraction in sagittal geometry on a Y-cut langasite crystal (La3Ga5SiO14) modulated by Λ = 3 µm Rayleigh surface acoustic waves was studied at the BESSY II synchrotron radiation facility. The surface acoustic waves create a dynamical diffraction grating on the crystal surface, which can be used for space–time modulation of an X-ray beam.

Quantification of supplementary cementitious content in blended Portland cement using an iterative Rietveld–PONKCS technique
A Rietveld–PONKCS (partial or no known crystal structure) technique is presented for the determination of the weight percentages of predominantly amorphous supplementary cementitious materials (SCMs) contained in Portland cement–SCM blends.

Scattering intensity limit value at very small angles
The mean value of the scattering density fluctuation must behave asymptotically as V−1/2 for the scattering intensity limit at the reciprocal-space origin to exist.

A quick convergent-beam laboratory X-ray reflectometer using a simultaneous multiple-angle dispersive geometry
An X-ray reflectometer, using a laboratory X-ray source, that can measure the specular X-ray reflectivity curve with a time resolution of 10 s or less was developed. Low reflectivities can be measured accurately because the background can be subtracted from the signal.

X-ray investigation of strained epitaxial layer systems by reflections in skew geometry
The ability and technical requirements for a complex characterization of strained epitaxial layer systems using reflections in skew geometry are discussed for four examples of SiGe/Si(001) structures.

SAXS analysis of single- and multi-core iron oxide magnetic nanoparticles
Comprehensive characterization of the morphology of single-core and multi-core magnetic nanoparticle systems for future use as reference materials for magnetic properties was performed using a combination of small-angle X-ray scattering and static light scattering. The composition of the nanoparticle iron oxide cores was determined using XANES.

Rod-like particles growing in sol–gel processing of 1:1 molar mixtures of 3-glycidoxypropyl­tri­meth­oxy­silane and tetra­eth­oxy­silane
Rod-like particles with constant radius and variable length grow at the first stages of aggregation in the sol–gel processing of 1:1 molar mixtures of 3-glycidoxypropyl­tri­meth­oxy­silane and tetra­eth­oxy­silane. Larger aggregates with higher dimensionality formed by rod-like subunits grow at more advanced degrees of aggregation.

NIST Standard Reference Material 3600: Absolute Intensity Calibration Standard for Small-Angle X-ray Scattering
The certification of a new NIST standard reference material (SRM) for the calibration of small-angle X-ray scattering intensity is described, including the purpose, use and applicability of the SRM together with limitations and uncertainties in the intensity calibration provided.

Application of combined multivariate techniques for the description of time-resolved powder X-ray diffraction data
A method combining different multivariate techniques is applied to the analysis of large datasets of time-resolved X-ray powder diffraction patterns. The method is based on time-window statistical total correlation spectroscopy, which, together with evolving factor analysis and multivariate curve resolution, allows for the identification and the description of the time evolution of the crystalline as well as the amorphous fractions in the sample, in a semi-automated fashion.

New functions and graphical user interface attached to powder indexing software CONOGRAPH
A powder indexing software, CONOGRAPH, as an integrated system is reported.

Three-dimensional texture visualization approaches: theoretical analysis and examples
A basic theory is provided for the creation of orientation representations using three-dimensional visualizations. An extensive set of visualizations in both standard and anaglyph movie format is made available as supplementary material.

Scanning X-ray nanodiffraction from ferroelectric domains in strained K0.75Na0.25NbO3 epitaxial films grown on (110) TbScO3This 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).
Scanning X-ray nanodiffraction with 100 nm spatial resolution has been applied to investigate the ferroelectric domain structure of K0.75Na0.25NbO3 epitaxial layers grown on a (110) TbScO3 substrate using metal–organic chemical vapour deposition. Two variants differing in domain wall alignment and vertical lattice parameters have been identified and independently analysed.

Nanoscale characterization of bismuth telluride epitaxial layers by advanced X-ray analysis
Methods to implement nanostructured models for dynamical simulation of X-ray diffraction in non-periodic layered materials with large d spacing are described and applied to study the case of bismuth telluride epitaxial films grown on barium difluoride (111) substrates.

Crystal structure of fractionally crystallized waxes isolated from crude oil
A petroleum wax has been extracted from an Indian crude oil and crystallized into two fractions, depending on its solubility in methyl isobutyl ketone–toluene at 298 and 313 K. The crystalline nature of the fractionated waxes has been determined by X-ray diffraction.

Joint small-angle X-ray and neutron scattering data analysis of asymmetric lipid vesicles
Low- and high-resolution scattering length density models for the joint analysis of small-angle neutron and X-ray scattering experiments on asymmetric lipid vesicles are presented.

Twin domain imaging in topological insulator Bi2Te3 and Bi2Se3 epitaxial thin films by scanning X-ray nanobeam microscopy and electron backscatter diffraction
Imaging with surface- and bulk-sensitive electron and X-ray diffraction based microscopic techniques enabled identification of the twin domain distribution of Bi2Te3 and Bi2Se3 thin films. Correlations between the surface topography and crystal orientation are established.

On the use of two-time correlation functions for X-ray photon correlation spectroscopy data analysis
Two ways to analyse two-time correlation functions and the implications for the evaluation of the correlation times and functional shape of the correlations for equilibrium and non-equilibrium systems are discussed.

Structure of epitaxial SrIrO3 perovskite studied by interference between X-ray waves diffracted by the substrate and the thin film
The unit-cell parameters of metastable orthorhombic SrIrO3 phases epitaxially stabilized on various substrates (DyScO3, GdScO3, NdScO3 and SrTiO3) are reported. The atomic coordinates of the SrIrO3 layers are determined by collecting X-ray diffraction curves of a large number of Bragg peaks. The present method, which is described in detail, utilizes not only the Bragg peak intensities but also the interference between waves diffracted by the substrate and the thin film.

Ind_X: program for indexing single-crystal diffraction patterns
A Windows console program, Ind_X, for indexing single-crystal diffraction patterns is presented, and the implemented indexing method is briefly described.

Energy-resolved small-angle neutron scattering from steel
A new analysis technique for energy-resolved small-angle neutron scattering is proposed. The precipitate dimensions in steel determined from fitting the observed neutron attenuation spectra agree with those calculated from conventional fitting of the corresponding small-angle neutron scattering profiles.

Crystallographic and optical study of PbHfO3 crystals
This article details the use of birefringence imaging microscopy and high-resolution X-ray diffraction for determining the symmetries of the phases in PbHfO3 between room temperature and 870 K.

Debye–Waller coefficient of heavily deformed nanocrystalline ironThis 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).
Extensive deformation of an iron alloy powder increases the static disorder contribution to the thermal factor, with an increase of ∼20% in the Debye–Waller coefficient observed by both X-ray diffraction and extended X-ray absorption fine structure. Molecular dynamics simulations shed light on the underlying mechanisms, confirming the major role played by the grain boundary.

Orientation relationships between α-zirconium and δ-hydride within a hydride blister
Both the expected and an additional orientation relationship between α-Zr and δ-hydride in blistered zirconium alloys are explored through the reconstruction of the parent α-Zr phase from electron backscatter diffraction maps of δ-hydride.

Thermal expansion of deuterated monoclinic natrojarosite; a combined neutron–synchrotron powder diffraction study
A combination of time-of-flight neutron diffraction and synchrotron X-ray powder diffraction has been used to investigate the thermal expansion of a synthetic deuterated natrojarosite from 80 to 440 K under ambient-pressure conditions.