forthcoming articles

The following articles are a selection of those recently accepted for publication in Journal of Applied Crystallography.

See also Forthcoming articles in all IUCr journals.

Accepted 21 March 2018

Instrumental and shielding design of a neutron diffractometer at J-PARC for protein crystallography covering crystals with large unit-cell volume

A new diffractometer that can measure membrane proteins and protein complex crystals with large lattice constants has been designed. Simulation studies confirmed the ability of peak separation for a lattice length of 250 Å along each axis at dmin = 2.0 Å and a satisfactory radiation safety level.

Accepted 13 March 2018

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.

Accepted 12 March 2018

Energy Research with Neutrons (ERWIN) and installation of a fast neutron powder diffraction option at the MLZ, Germany

A fast and medium-resolution neutron powder diffraction option for `Energy Research With Neutrons' (ERWIN) at the high-flux neutron source at the Heinz Maier-Leibnitz Zentrum (FRM II) is described.

Accepted 12 March 2018

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.

Accepted 11 March 2018

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.

Accepted 11 March 2018

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 the secondary phase Ga2O3(ZnO)m of a long-period structure were analysed by a (3+1)-dimensional superspace approach.

Accepted 9 March 2018

Calculation of pair distribution functions for multiphase systems

The paper presents the derivation of the commonly used formulations for pair distribution function for multiple phase systems.

Accepted 8 March 2018

Implementation of cross correlation for energy discrimination on the time-of-flight spectrometer CORELLI

With implementation of the cross-correlation technique at the short-pulse Spallation Neutron Source (SNS), Oak Ridge, Tennessee, USA, CORELLI obtains both the total scattering and the elastic-only scattering simultaneously from a single measurement with an unprecedented data collection rate.

Accepted 7 March 2018

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.

Accepted 7 March 2018

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

Accepted 6 March 2018

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.

Accepted 3 March 2018

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.

Accepted 28 February 2018

Pitfalls and reproducibility of in situ synchrotron powder X-ray diffraction studies of solvothermal nanoparticle formation

Accepted 26 February 2018

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.

Accepted 20 February 2018

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.

Accepted 16 February 2018

Unraveling two-dimensional polymerization in the single crystal

Two-dimensional polymerization and depolymerization are investigated by single-crystal X-ray diffraction techniques. Among the findings are an incomplete hysteresis behavior of the unit-cell parameters and molecular movements that mitigate locally occurring strain during these two single-crystal-to-single-crystal transformations. Furthermore, the propagation of two-dimensional polymerization and depolymerization is discussed.

Accepted 16 February 2018

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.

Accepted 6 February 2018

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.

Accepted 1 February 2018

A finite-element approach to dynamical diffraction problems in reflection geometry

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