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 10 October 2016

CrystalCMP: Easy-to-use tool for a fast comparison of the molecular packing

We introduce a new approach for a fast comparison of molecular packing and for identifying identical crystal structure motifs, which we tested on some real examples. The packing similarity is calculated from a simple formula including distances of molecular centres and relative orientations of molecular moieties inside the finite molecular cluster.

Accepted 6 October 2016


The program COMPaRS characterizes a similarity of two crystallographic maps using a method inspired by visual map comparison.

Accepted 3 October 2016

MAGNDATA: towards a database of magnetic structures. II. The incommensurate case

An incipient free database with more than 400 magnetic structures has been developed. Its section on incommensurate structures, described under the framework of superspace symmetry, is presented.

Accepted 1 October 2016

Structural phase transition in polycrystalline SnSe: a neutron diffraction study in correlation with thermoelectric properties

SnSe undergoes a phase transition immediately below the maximum thermoelectric performance temperature. The present "in-situ" neutron powder diffraction study establishes correlations between the structural evolution and the thermoelectric properties

Accepted 29 September 2016

X-ray diffraction from magnetically oriented microcrystal suspensions detected by a shutterless continuous rotation method

The magnetically oriented microcrystal suspension (MOMS) method is combined with the shutterless continuous rotation method in an attempt to determine the crystal structures from microcrystalline powder samples.

Accepted 29 September 2016

Extending the single-crystal quartz pressure gauge up to hydro­static pressure of 19 GPa

α-quartz has been re-investigated up to 19 GPa in various pressure media to provide precise equation-of-state parameters for its wide applicability as an internal diffraction standard in high-pressure experiments with diamond-anvil cells.

Accepted 23 September 2016

Dispersed SiC nanoparticles in Ni Observed by Ultra Small Angle X-ray Scattering

Accepted 23 September 2016

Faceted growth of ({\overline 1}103)-oriented GaN domains on an SiO2-patterned m-plane sapphire substrate by using polarity inversion

Energetically less favorable [{\overline 1}103]-oriented GaN faceted domains on SiO2-patterned m-plane sapphire substrate is grown for the first time by utilizing spontaneous polarity inversion.

Accepted 22 September 2016

Laboratory X-ray characterization of a surface acoustic wave on GaAs: critical role of the instrumental convolution

It is demonstrated that a measurement of a surface acoustic wave amplitude can be performed on a laboratory diffractometer through a careful experimental procedure and an adequate data analysis. The importance of the fingerprint reduction and of geometrical correction factors due to finite experimental resolution are emphasized.

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 setup that enables deep insights into the working mechanisms of electrode materials under working conditions using quasi-simultaneous X-ray diffraction, 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

High-density stacking faults in a supersaturated nitrided layer on austenitic stainless steel

Dense stacking faults in a supersaturated nitrided layer produced on austenitic stainless steel were systematically investigated by transmission electron microscopy, and then a novel microstructure model of clustered stacking faults embedded in a face-centred cubic structure was built.

Accepted 6 September 2016

Direct monitoring of calcium-triggered phase transitions in cubosomes using small-angle X-ray scattering combined with microfluidics

A combination of microfluidics with X-ray techniques has been used to perform dynamic structural studies on nanoparticulate formulations.

Accepted 5 September 2016

Lattice dynamics and elasticity of SrCO3

A full description of the lattice dynamics and elasticity of SrCO3 is reported, based on a combination of first principles calculations and experimental measurements.

Accepted 5 September 2016

Influence of stress on the properties of Ge nanocrystals in an SiO2 matrix

The article explored the stress that develops during the growth of Ge quantum dots in a silica matrix, and how it affects the material properties.

Accepted 5 September 2016

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

This article reports on the critical structural factors dictating the selection of optimum crystallographic orientation relationship in a structurally complicated system such as the rutile–garnet system.

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 relies on deconvoluting diffraction patterns at different depths for the reflection geometry used. The nondestructive test could be applied to whole fabricated components

Accepted 25 August 2016

Uncertainty in flow stress measurements using X-ray diffraction for sheet metals subjected to large plastic deformations

Accepted 24 August 2016

Robust background modelling in DIALS

The application of a robust generalized linear model framework for the modelling of reflection backgrounds in X-ray diffraction images is described.

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