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 3 June 2018

OChemDb: the free on-line Open Chemistry Database portal for searching and analysing crystal structure information

The Open Chemistry Database (OChemDb) is a new free web portal which has been developed for assisting in the crystal structure determination process by surveying on bond distances, bond angles, torsion angles, atom types and space groups. It uses a suitably designed database of solved crystal structures.

Accepted 31 May 2018

decryst: an efficient software suite for structure determination from powder diffraction

decryst is an open-source software suite for structure determination from powder diffraction using the direct-space method, which can apply anti-bump constraints automatically in global optimisation using the efficient algorithm by Liu (2017>). decryst can offer high performance because of the application of incremental computation, and is designed with parallel and distributed computing in mind.

Accepted 25 May 2018

A high-resolution synchrotron-based diffraction technique for in-situ characterisation of deformation behaviour in magnesium alloys

This work presents the application of a novel high-resolution X-ray diffraction technique using medium energy (≤21 keV) synchrotron X-rays and a fast one-dimensional Mythen detector developed for promoting the deformation mechanism studies of Mg alloys under uniaxial mechanical loading at room temperature.

Accepted 23 May 2018

Intercalation of lithium into disordered graphite in a working battery

The structural transformations occurring during the intercalation of lithium into disordered graphite in a working battery are studied in detail by operando X-ray powder diffraction.

Accepted 21 May 2018

On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds

The fast data collection using continuous rotation electron diffraction (cRED) has proven to be very effective in the structure solution and refinement of nano- and submicron-sized crystals. We found that despite the high R1-values, refined atomic positions using cRED data collected from different crystals are consistent with those refined against single crystal X-ray diffraction data. On average, the refined atomic positions deviate from the SCXRD model on average by 0.03 (2) Å for FeSeO3F sample and by 0.07 (4) Å for as-made ZSM-5 sample. This shows that accurate structures can be obtained from the cRED data.

Accepted 16 May 2018

In situ and real-time monitoring of structure formation during non-reactive sputter deposition of lanthanum and reactive sputter deposition of lanthanum nitride

A real-time synchrotron radiation study is presented of the crystalline phase, texture formation and resulting surface roughness during deposition of thin La and LaN films. For LaN, the theoretically predicted metastable wurtzite and zincblende structures were found, while La assumes the expected NaCl structure.

Accepted 15 May 2018

A crystallographic study of crystalline casts and pseudomorphs from the 3.5 Ga Dresser Formation, Pilbara Craton (Australia)

Crystallographic methods are used to identify the primary mineral phase of pseudomorphs of crystals embedded in 3.48 Ga bedded carbonate-chert rocks from the Dresser Formation, Pilbara Craton, Australia. This identification provides valuable information on the chemical environments at the onset of life on Earth.

Accepted 14 May 2018

Form factor of rounded objects: the sections method

It is shown that the study of the singularities of an object's surface allows analytical predictions of the asymptotic behaviour of its amplitude form factor.

Accepted 10 May 2018

An enhanced set of displacement parameter restraints in CRYSTALS

The implementation and use of a set of new displacement parameter restraints is described. Anisotropic displacement parameters account for a large proportion of the parameters in a crystallographic refinement, but very few restraints for controlling their values have been implemented in standard crystallographic refinement programs.

Accepted 7 May 2018

Characterization of the crystal structure, kinematics, stresses and rotations in angular granular quartz during compaction

Three-dimensional X-ray diffraction and X-ray computed tomography were used to study the grain-scale response of angular granular materials to understand grain kinematics, stresses and rotations during compaction and to compare the responses of angular grains with those of spherical grains.

Accepted 2 May 2018

Crystallographic orientation relationships in the α→γ′ martensitic transformation in an Fe–Mn–Al–Ni system

For the first time, the α→γ′ martensitic transformation orientation relationship in Fe43.5Mn34Al15Ni7.5 (at.%) shape-memory alloy has been experimentally well established.


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