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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


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.

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

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.

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

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.

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.

Atomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS)This article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).
The CCP-SAS project is currently developing software for the atomistic and coarse-grained molecular modelling of X-ray and neutron small-angle scattering data. Its computational framework is described, alongside applications in biology and soft matter.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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

First-principles study of structural and surface properties of (001) and (010) surfaces of hydroxyl­apatite and carbonated hydroxyl­apatite
The (001) and (010) surfaces of hydroxylapatite are key to understanding and modulating the mineral–organic interactions in bone tissues. The present work provides the structural and electrostatic properties of both stoichiometric and carbonated hydroxylapatite surfaces obtained with an ab initio quantum mechanics approach.

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.

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

A multi-slice simulation algorithm for grazing-incidence small-angle X-ray scattering
This paper presents an accurate numerical algorithm for simulating grazing-incidence small-angle X-ray scattering patterns of nanostructures using the multi-slice distorted-wave Born approximation. The method overcomes the typical challenge of requiring the users to manually specify a way to approximate their samples by utilizing properties of Fourier transforms to automate the computation.