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 September 2016

Crystallography of the Mg2Y precipitates in a damping Mg-Cu-Mn-Zn-Y alloy

The novel orientation relationship, the crystallographic morphology and the defect structure across interfaces of the Mg2Y precipitates in an as-cast Mg-Cu-Mn-Zn-Y damping alloy has been reported in the present work.These results will shed light on the formation of the moveable dislocations and its association with the damping properties, which is critical in microstructure design of damping Mg alloys.

Accepted 21 September 2016

Determination of closed porosity in rocks by small-angle neutron scattering

A new methodology has been developed to determine the fraction of open and closed porosity without reaching to zero average contrast (ZAC) condition using (ultra) small-angle neutron scattering.

Accepted 14 September 2016

Effect of composition and aging on the porous structure of metakaolin-based geopolymers

By using intrusive and scattering techniques, the characteristics of the porous network and its evolution over time of geopolymers are determined according to the chemical formulation parameters

Accepted 13 September 2016

Growth, structural and physical properties of diiso­propyl­ammonium bromide molecular single crystal

Diiso­propyl­ammonium bromide single crystals were grown by slow evaporation technique with twinned, Hirshfeld surface, ferroelectric and photoluminescence analysis.

Accepted 8 September 2016

Versatile electrochemical cell for Li-/Na-ion batteries and high-throughput setup for combined operando X-ray diffraction and absorption spectroscopy

An operando set-up, that enables deep insights into working mechanisms of electrode materials under working conditions using quasi-simultaneous XRD, XANES and EXAFS analysis, is described.

Accepted 8 September 2016

The use of Haptic Interfaces and Web-Based Information in Crystallography: An Application to a 'Screen to Beam' Interface

haptic interface and related database is used to assess crystallization screening, share results, and enable efficient in-situ diffraction characterization of resulting crystals.

Accepted 7 September 2016

Highly dense stacking faults in supersaturated nitrided layer on austenitic stainless steel

Dense stacking faults in supersaturated nitrided layer produced on austenitic stainless steel were systematically investigated by TEM, and then a novel microstructure model of clustered stacking faults embedded in f.c.c. structure was built.

Accepted 6 September 2016

Direct Monitoring of Calcium-Triggered Phase Transitions in Cubosomes Using SAXS Combined with Microfluidics

Combination of microfluidics with X-ray techniques for performing dynamic structural studies on nanoparticulate formulations.

Accepted 5 September 2016

Stress influence on the properties of Ge nanocrystals in SiO2 matrix

We explored the stress which develops during the growth of Ge QDs in silica matrix, and how it affects the materials properties.

Accepted 5 September 2016

On the forbidden and the optimum crystallographic variant of rutile in garnet

On the critical structural factors dictating the selection of optimum COR in the structurally complicated system, such as the rutile-garnetsystem.

Accepted 31 August 2016

A Synchrotron X-ray diffraction deconvolution method for the measurement of residual stress in thermal barrier coatings as a function of depth

The strain profile in a YZrO3 thermal barrier coating has been measured and shows possible mechanisms of in-service failure. The method relied of deconvolutiong diffraction patterms at diffent depths fro the reflection geometry used. The non-destructive test could be applied to whole fabricated components

Accepted 30 August 2016

First principle study of structural and surface properties of (001) and (010) surfaces of hy­droxy­lapatite and carbonated hy­droxy­lapatite


Accepted 19 August 2016

Towards high-flux X-ray beam compressing channel-cut monochromators

A high-flux Ge(111) X-ray beam compressing channel-cut monochromator with high compression ratio based on a strongly asymmetric diffraction was designed and successfully realised by a pilot application of the single-point diamond technology. Comparative testing of Ge(220) counterparts finished by traditional chemo-mechanical surface polishing demonstrates potential of the highly asymmetric compressor design and the new technology allowing its preparation with direct implications for high-throughput X-ray laboratory setups, in particular those with microfocus X-ray sources.

Accepted 18 August 2016

Diffraction pattern simulation of cellulose fibrils using distributed and qu­antized pair-distances

Diffraction pattern simulation of cellulose fibrils using modification of Debye formula in cylindrical coordinates. Pair-distances are labelled by atom-type and quantized using two-dimensional histogram, which greatly decreases the computation time and maintains a smaller R-factor.

Accepted 18 August 2016

A Multi-slice Simulation Algorithm for Grazing-Incidence Small-Angle X-ray Scattering


Accepted 17 August 2016

Evaluation of intragranular strain and average dislocation density in single grains of a polycrystal using K-map scanning

K-map scanning offers the possibility of characterizing intragranular strains and average dislocation density in single grains of plastically deformed polycrystals.

Accepted 16 August 2016

New insights into BaTi1–xSnxO3 (0 ≤ x ≤ 0.20) phase diagram from neutron diffraction data

Neutron powder diffraction (NPD) data were used to study the evolution of the crystal structure of BaTi1−xSnxO3 (BTS) induced by variations in the Ti/Sn ratio and temperature. The results obtained from NPD data are somewhat different from those previously determined from X-ray diffraction data, because NPD allows for a more precise determination of the Ba—O bond distances, fractional atomic coordinates and displacement parameters.

Accepted 14 August 2016

ISOSUBGROUP: an internet tool for generating isotropy subgroups of crystallographic space groups

The new ISOSUBGROUP tool generates the isotropy subgroups of crystallographic space groups arising from arbitrary superpositions of irreducible representations, including magnetic and/or incommensurate cases, without reference to a parent structure.

Accepted 12 August 2016

Averaging the intensity of many-layered structures for accurate stacking-fault analysis using Rietveld refinement

Fast algorithms for calculating diffraction patterns from stacking-faulted materials have resulted in real speed gains of the order of 10 000 and more, allowing rapid structural and microstructural analysis of complex systems. These processes have been implemented in the computer program TOPAS Version 6.

Accepted 12 August 2016

Complex precipitation phenomena in strip cast steels with high sulfur and copper contents


Accepted 10 August 2016

Orientations – perfectly colored


Accepted 10 August 2016

A critical examination of the decoupling approximation for small-angle scattering from hard ellipsoids of revolution

The limitations of the popular decoupling approximation used for the analysis of small-angle scattering from dispersions of anisotropic particles are established for ellipsoids of revolution of aspect ratio 0.333–3 as a function of particle concentration. The results provide guidance for the analysis and interpretation of small-angle scattering from colloidal, nanoparticle and protein solutions and suspensions.

Accepted 9 August 2016

MAGNDATA: towards a database of magnetic structures. I. The commensurate case

A free web page under the name MAGNDATA, which provides detailed quantitative information on more than 400 published magnetic structures, has been developed. This first article is devoted to explaining the information and analysis tools available there for a set of more than 360 commensurate magnetic structures.


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