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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


Confusion over the description of the quartz structure yet again
The various settings used to describe the crystal structure of quartz are described. As an example, a correction is made to the description of the structure of quartz in a recent paper (Huang et al., 2018).

Direct determination of one-dimensional interphase structures using normalized crystal truncation rod analysis
Direct inversion of normalized crystal truncation rods to real-space interface structures was performed by retrieving the phase information using Hilbert transformation (Kramers-Kronig relation).

Process and analysis of X-ray photoelectron diffraction data using IGOR Pro
A software package is presented for nearly real-time display of diffractograms during X-ray photoelectron diffraction (XPD) data acquisition and for processing and analysis after experiment.

New capabilities in high resolution neutron Larmor diffraction at ORNL
We describe the implementation of the high-resolution, neutron, Larmor-diffraction technique using superconducting magnetic Wollaston prisms at the High Flux Isotope Reactor of Oak Ridge National Laboratory. Recent results are discussed.

Multireflexion and multiwavelenght residual stress determination method using energy dispersive diffraction
Multireflection grazing-incidence X-ray diffraction was used to investigate the structure and residual stress gradients in the near surface region of mechanically treated titanium samples. In this work the developement of MGIXD method was proposed by using white synchrotron beam during energy dispersive (ED) diffraction experiment.

Assessment of Bias Errors Caused by Texture and Sampling Methods in Diffraction-Based Steel Phase Measurements
A series of numerical experiments demonstrate that texture, number of peak pairs, and sampling method drastically affect diffraction-based phase fraction measurements. Hexagonal grids produce minimal bias errors and demonstrate a robust way to measure phase fractions in textured materials.

From the source: Student-centred guest lecturing in a chemical crystallography class
Student-centred guest lecturing that combines themed presentations, hands-on workshops (whenever possible) and small group conversations was introduced into a chemical crystallography class.

Identification of a secondary phase Ga2O3(ZnO)m in Ga doped ZnO thermoelectric materials by a (3+1)-dimensional superspace model
Thermoelectric materials of Ga doped ZnO containing a secondary phase Ga2O3(ZnO)m of a long-period structure was analysed by a (3+1) dimensional superspace approach.

High Stereographic Resolution Texture and Residual Stress Evaluation Using Time-Of-Flight Neutron Diffraction
Division of neutron panel-regions improved precision of complex texture evaluation; proper sample rotations enhanced texture reliability in limited neutron beam time; TAKUMI achieved satisfying texture precision examined by limestone standard sample; compressive in-plane stress field was measured in martensite of multilayered steel; above stress field in multilayered steel came from martensite transformation strain

Investigation of High-Pressure Planetary Ices by Cryo-recovery II: High-pressure apparatus, Examples, and a New High-Pressure Phase of MgSO4·5H2O.
An apparatus for compression of materials to ~2 GPa and subsequent rapid chilling to 80 K with extraction to ambient pressure is described. The partial resolution of a long-standing problem concerning the high-pressure phase behaviour of a water-rich salt hydrate is demonstrated using the equipment.

Influence of Microstructure on Symmetry Determination of Piezoceramics
In this study we could show with temperature-dependent high-resolution X-ray and neutron diffrac-tion that based on agreement factors alone the physical origin of observations cannot be revealed. Only in combination with additional electron microscopy and electron probe microanalysis we could elucidate that a segregation of substituents results in a complex reflection splitting and phase coexist-ence that can be misinterpreted as monoclinic symmetry.

Three-dimensional-printing aids in visualizing the optical properties of crystals
Three-dimensional-printed models of optical indicatrices are presented as learning and teaching support materials. The models were designed as dissection puzzles that can be disassembled to analyze relevant sections and a number of crystal optics concepts such as optical axes, vibration directions, wave normals, ray paths and their geometrical relationships.

μCHILL: a lightweight, modular system for handling crystalline samples at low temperatures under inert conditions
An apparatus enabling routine preparation of sensitive crystalline samples under inert conditions is presented. The device is tailored for use with single-crystal diffractometers, but is flexible enough to adapt to other potential applications.

Direct-space solution in the EXPO package: the combination of the HBB–BC algorithm with GRASP
The hybrid big bang–big crunch optimization method, already implemented in the last version of the EXPO program, has been combined with the GRASP technique and improved. The new procedure aims to solve crystal structures from powder diffraction data.

Crystal structure evolution of BaBrCl and BaBrCl:5%Eu up to 1073 K by neutron diffraction
The crystal structure of BaBrCl and BaBrCl:5%Eu has been measured at temperatures from 303 to 1073 K. Thermal and chemical strain are assessed in relation to how they may contribute to cracking during single-crystal growth.

Recent upgrades of the neutron reflectometer D17 at ILLThis article will form part of a virtual special issue on advanced neutron scattering instrumentation, marking the 50th anniversary of the journal.
The article describes recent upgrades of the polarized neutron reflectometer D17 at the Institut Laue–Langevin, Grenoble, France, and presents recent examples of scientific studies enabled with the new options.

The thermal expansion of gold: point defect concentrations and pre-melting in a face-centred cubic metal
The thermal expansion of gold has been determined by X-ray powder diffraction from 40 K up to the melting point (1337 K). Gold shows a nonlinear increase in thermal expansion that departs from the associated Grüneisen–Debye model prior to melting, which has been quantified in terms of the generation of point defects.

Crystallographic patterns in Philippine indigenous textiles
This work discusses the symmetry and color-symmetry group structures of finite designs and repeated patterns present in Philippine indigenous textiles.

Anomalous grazing-incidence small-angle X-ray scattering of Ga2O3-based nanoparticles
Anomalous grazing-incidence small-angle X-ray scattering allows the determination of the morphology of multi-component nanomaterials.

Paracrystalline structure of gold, silver, palladium and platinum nanoparticles
Silica-supported Au, Ag, Pd and Pt nanoparticles have a face-centered cubic paracrystalline structure.

Optimum Levenberg–Marquardt constant determination for nonlinear least-squares
A new method for determining an approximate optimum value for the Levenberg–Marquardt constant has been developed. The method increases the rate of convergence of nonlinear least-sqaures problems.

New applications of the X-ray rotation tilt technique
A high-precision lattice constant determination of piezoelectric langasite and calcium tantalum gallium silicate crystals using the X-ray rotation tilt technique combined with a new evaluation method is presented.

A Monte Carlo approach for scattering correction towards quantitative neutron imaging of polycrystals
This article describes the development and application of a Monte Carlo tool to improve the quantification capabilities of neutron imaging applied to polycrystals. The combination of modelling and experimentation gives a better understanding of how scattering coming from polycrystalline samples affects neutron imaging experiments.

Direct derivation (DD) of weight fractions of individual crystalline phases from observed intensities and chemical composition data: incorporation of the DD method into the whole-powder-pattern fitting procedure
The intensity–composition formula, which can be used for directly deriving weight fractions of individual crystalline phases from sets of observed integrated intensities and chemical composition data, has been incorporated into the whole-powder-pattern fitting procedure. Mixtures containing known structure, unknown structure, and high and low crystalline materials can be quantified by using the present procedure.

RAINBOWS: refractive analysis of the incoming neutron beam over the white spectrum. A new fast neutron reflectometry technique exploiting a focusing prismThis article will form part of a virtual special issue on advanced neutron scattering instrumentation, marking the 50th anniversary of the journal.
A new technique is described, exploiting a focusing prism to measure the wavelength of cold neutrons. The technique can be applied to neutron reflectivity, resulting in considerable gains in performance.

How to distinguish between opposite faces of an a-plane sapphire wafer
A method to distinguish between opposite (11\overline 20) and (\overline 1\overline 120) faces of an a-plane sapphire wafer using X-ray diffractometry is described.

Evidence of damage evolution during creep of Al–Mg alloy using synchrotron X-ray refraction
Damage accumulation during creep of Al–3.85Mg was studied by synchrotron X-ray refraction. Evidence of a significant rise in damage was detected with accumulated creep time and deformation. This was explained by the creation of a fine grain substructure observed by electron microscopy, as predicted by current models.

In situ study of the kinetics of growth of Pb nanoparticles embedded in a PbO–B2O3 glass
The growth of Pb droplets in a lead borate glass was investigated by transmission electron microscopy and in situ small-angle X-ray scattering during isothermal annealing within the 649–679 K temperature range. At advanced stages of the process, the dependences on time of the average radius, number density and total volume of Pb droplets are in good agreement with the predictions of the theoretical LSW model proposed by Lifshitz–Slyosov–Wagner for the classical coarsening mechanism.

Thermo-physical properties of a new UV nonlinear optical crystal: NaSr3Be3B3O9F4
Compared with other major UV nonlinear optical crystals, especially in the 266 nm region, the thermo-physical properties of NaSr3Be3B3O9F4 are rather competitive, indicating good crystal growth potential and high-power 266 nm laser generation ability.

Neutron diffraction from aligned stacks of lipid bilayers using the WAND instrumentThis article will form part of a virtual special issue on advanced neutron scattering instrumentation, marking the 50th anniversary of the journal.
The implementation is described of neutron diffraction from aligned lipid bilayer stacks on the Wide-Angle Neutron Diffractometer (WAND), located at the High Flux Isotope Reactor, Oak Ridge, Tennessee, USA.

Origin of the superstructure elucidated by atomic resolution HAADF-STEM and HREM in the Ce10W22O81 lanthanide tungstate phase
Atomic resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and high-resolution electron microscopy (HREM) are used to highlight partial chemical ordering of cations and superstructures in metal oxides.

Low-angle boundaries in ZnGeP2 single crystals
The structure of low-angle boundaries in ZnGeP2 crystals grown by the vertical Bridgman technique was studied using the Borrmann effect in X-ray topography. Two types of these boundaries were revealed, each comprising different dislocation slip systems.

Single-crystal neutron diffraction in diamond anvil cells with hot neutrons
It is shown that it is possible to perform single-crystal measurements in diamond anvil cells with a monochromatic beam at modern hot neutron sources. The data are of very good quality and can be used for a full and reliable structure refinement.