forthcoming articles in Journal of Applied Crystallography

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 22 January 2015

A Common Theory of Line-broadening and Rocking-Curves

G. Zilahi, T. Ungár and G. Tichy


Accepted 19 January 2015

Crystal structure determination and refinement via SIR2014

M. C. Burla, R. Caliandro, B. Carrozzini, G. L. Cascarano, C. Cuocci, C. Giacovazzo, M. Mallamo, A. Mazzone and G. Polidori

Synopsis: The program SIR2014 for crystal structure solution is described.


Accepted 19 January 2015

In situ bending of an Au nanowire monitored by micro Laue diffraction

C. Leclere, T. W. Cornelius, Z. Ren, A. Davydok, J.-S. Micha, O. Robach, G. Richter, L. Belliard and O. Thomas


Accepted 15 January 2015

Influence of the multiple small-angle neutron scattering on diffraction peak broadening in ferritic steels

W. Woo, V. Em, E. Shin, P. Mikula and V. Ryukhtin


Accepted 15 January 2015

An accurate projection model for diffraction image formation and inversion using a polychromatic cone beam

W. van Aarle, W. Ludwig, A. King and D. Penumadu

Synopsis: An accurate projection model is introduced for X-ray diffraction contrast tomography (DCT) on conventional lab source [mu]CT systems.


Accepted 15 January 2015

Mode-crystallography analysis of the crystal structures and the low- and high-temperature phase-transitions in {\rm Na_{0.5}K_{0.5}NbO_3}

B. Orayech, A. Faik, G. A. López, O. Fabelo and J. M. Igartua


Accepted 15 January 2015

Quasiperiodicity and the nanoscopic morphology of some polyurethanes

N. Stribeck, X. Li, B. Eling, E. Pöselt and P. J. in't Veld

Synopsis: SAXS monitoring of tensile tests of polyurethanes from uniform components shows semi-rigid quasi-periodic sequences of hard domains which are related to the synthesis by polyaddition.


Accepted 15 January 2015

Structural investigations of the [alpha]12 Si-Ge superstructure

T. Etzelstorfer, M. R. Ahmadpor Monazam, S. Cecchi, D. Kriegner, D. Chrastina, E. Gatti, E. Grilli, N. Rosemann, S. Chatterjee, V. Holý, F. Pezzoli, G. Isella and J. Stangl

Synopsis: X-ray diffraction-based structural analysis results of possible direct bandgap Si/Ge superlattices composed of monolayer thin deposits are presented, together with theoretical predictions and first optical measurements.


Accepted 14 January 2015

Full-field energy-dispersive powder diffraction imaging using laboratory X-rays

C. K. Egan, S. D. M. Jacques, M. D. Wilson, M. C. Veale, P. Seller, P. J. Withers and R. J. Cernik


Accepted 13 January 2015

A custom battery for operando neutron powder diffraction studies of electrode structure

W. K. Pang and V. K. Peterson

Synopsis: This paper describes the design and use of a custom battery for operando neutron powder diffraction, providing guidance for researchers studying the phase evolution and structure of electrode materials using this approach. Example studies and results are given.


Accepted 12 January 2015

Diffuse X-ray scattering from ion-irradiated materials: a parallel-computing approach

J. Channagiri, A. Boulle and A. Debelle


Accepted 9 January 2015

Calibration and data collection protocols for reliable lattice parameter values in electron pair distribution function studies

A. M. M. Abeykoon, H. Hu, L. Wu, Y. Zhu and S. J. L. Billinge

Synopsis: Different protocols for calibrating electron pair distribution function measurements are explored and described for quantitative studies on nanomaterials.


Accepted 29 December 2014

Structure and stacking order in crystals of asymmetric dumbbell-like colloids

A. Pal, J.-M. Meijer, J. R. Wolters, W. K. Kegel and A. V. Petukhov

Synopsis: The crystalline structure formed by charged-stabilized asymmetric dumbbell-like colloidal particles was studied using small-angle X-ray scattering with microradian resolution. It was found that the crystals contain only 1.5% of stacking faults, which is a very high degree of stacking order for colloidal crystals. The high lattice symmetry indicates that these were plastic crystals, in which asymmetric colloidal particles are able to rotate freely.


Accepted 22 December 2014

Neutron Laue diffraction study of the complex low-temperature magnetic behaviour of brownmillerite-type Ca2Fe2O5

J. E. Auckett, G. J. McIntyre, M. Avdeev, H. De Bruyn, T. T. Tan, S. Li and C. D. Ling

Synopsis: An unusual low-temperature magnetic anomaly in Ca2Fe2O5 has been investigated by single-crystal neutron Laue diffraction under zero- and low-magnetic field (35 Oe = 35 × 103/4[pi] A m-1) conditions using a custom-designed sample environment.


Accepted 22 December 2014

Mechanism of preferential nucleation of [\bf 1{\overline 1}0{\overline 3}]-oriented GaN twins on an SiO2-patterned m-plane sapphire substrate

H. Yoon, M. Jue, H. Lee, S. Lee and C. Kim

Synopsis: The mechanism of preferential nucleation of [1{\overline 1}0{\overline 3}]-oriented GaN faceted twins on an SiO_2-patterned m-plane sapphire substrate is proposed, which explains the experimental results well.


Accepted 21 December 2014

Towards neutron scattering experiments with sub-millisecond time resolution

F. A. Adlmann, P. Gutfreund, J. F. Ankner, J. F. Browning, A. Parizzi, B. Vacaliuc, C. E. Halbert, J. P. Rich, A. J. C. Dennison and M. Wolff

Synopsis: In list mode metadata can be included in the neutron event stream in order to achieve high time resolution of neutron scattering experiments in repeatable processes. Combining large amplitude oscillatory shear rheology and reflectometry illustrates the advantages and limitations of this new technique.


Accepted 20 December 2014

Real structure of Ge4Bi2Te7: refinement on diffuse scattering data with the 3D-[Delta]PDF method

P. Urban, A. Simonov, T. Weber and O. Oeckler

Synopsis: The real structure of metastable Ge4Bi2Te7 is elucidated with the three-dimensional difference pair distribution function (3D-[Delta]PDF) method. It can be explained as derived from the rocksalt type by layer-like vacancy ordering.


Accepted 11 December 2014

Laboratory implementation of X-ray diffraction/scattering computed tomography

S. Cersoy, O. Leynaud, M. Álvarez-Murga, P. Martinetto, P. Bordet, N. Boudet, E. Chalmin, G. Castets and J. L. Hodeau

Synopsis: Diffraction/scattering computed tomography was achieved using a laboratory diffractometer, making this technique available to a broader scientific community.


Accepted 2 December 2014

A generalized geometric approach to anisotropic peak broadening due to domain morphology

D. Ectors, F. Goetz-Neunhoeffer and J. Neubauer

Synopsis: A geometric approach to describe and refine anisotropic domain morphology in common Rietveld refinements is provided and implemented in the TOPAS environment. The approach provides physically valid descriptions for the effect on peak broadening of three geometric models and allows a direct interpretation of refined parameters.


Accepted 1 December 2014

Modelling pair distribution functions (PDFs) of organic compounds: describing both intra- and intermolecular correlation functions in calculated PDFs

D. Prill, P. Juhás, M. U. Schmidt and S. J. L. Billinge

Synopsis: A new method has been developed for calculating pair distribution functions (PDFs) of organic compounds. The approach distinguishes between intra- and intermolecular atom-atom distances and results in an improved fit to the experimental PDF curves.


Accepted 26 November 2014

EBSD analysis of rhombohedral twinning in hematite crystals of naturally deformed iron formations

C. F. Ávila, L. Lagoeiro, P. F. Ferreira Barbosa and L. Graça

Synopsis: An EBSD-based crystallographic technique for the determination of angle-axis pairs of misorientation for twinning is developed and applied to rhombohedral twinning in hematite, which yielded 85°<02{\overline 2}1> as an alternative symmetry description.




































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