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 26 October 2014

Structural invariance upon antiferromagnetic ordering in geometrically frustrated Swedenborgite CaBaCo2Fe2O7

J. D. Reim, E. Rosén, W. Schweika, M. Meven, N. R. Leo, D. Meier, M. Fiebig, M. Schmidt, C. Kuo, T. Pi, Z. Hu and M. Valldor


Accepted 22 October 2014

In Situ Serial Laue Diffraction on a Microfluidic Crystallization Device

S. L. Perry, S. Guha, A. S. Pawate, R. Henning, I. Kosheleva, V. Srajer, P. J. A. Kenis and Z. Ren

Synopsis: An X-ray compatible microfluidic platform for protein crystallization facilitates in situ Laue diffraction in serial crystallography.


Accepted 19 October 2014

SHADE3 server: A streamlined approach to estimate hydrogen atoms ADPs using periodic ab-initio calculations or experimental information.

A. Østergaard Madsen and A. A. Hoser

Synopsis: The SHADE webserver http://shade.ki.ku.dk has been updated to allow the use of ab-initio calculations and experimental information. The resulting hydrogen ADPs are compared to neutron structures and other estimation approaches.


Accepted 19 October 2014

Comparison of silver and molybdenum microfocus X-ray sources for single crystal structure determination

L. Krause, R. Herbst-Irmer, G. M. Sheldrick and D. Stalke

Synopsis: A detailed comparison of single crystal diffraction data collected with Ag K[alpha] and Mo K[alpha] microsources (I[mu]S) indicates that the Ag K[alpha] data are better when absorption is significant. Empirical corrections intended to correct for absorption also correct well for the effects of the highly focused I[mu]S beams.


Accepted 17 October 2014

MAP_CHANNELS: A Computation Tool to Aid in the Visualization and Characterization of Solvent Channels in Macromolecular Crystals

D. H. Juers and J. Ruffin

Synopsis: A computer program to assist in visualizing and characterizing solvent channels in macromolecular crystals is described.


Accepted 16 October 2014

Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in JBluIce graphical user interface

S. B. Pothineni, N. Venugopalan, C. M. Ogata, M. C. Hilgart, S. Stepanov, R. Sanishvili, M. Becker, G. Winter, N. K. Sauter, J. L. Smith and R. F. Fischetti

Synopsis: Single- and multi-crystal data collection strategy and automated data processing have been tightly integrated into the JBluIce graphical user interface. Grid Engine is used to distribute these processes into multiple workstations to make efficient use of all available computing resources.


Accepted 14 October 2014

Sample tilt-free characterization of residual stress gradients in tin coatings using an in-plane arm-equipped laboratory X-ray diffractometer

A. Benediktovitch, T. Ulyanenkova, J. Keckes and A. Ulyanenkov

Synopsis: A methodology to use a laboratory X-ray diffractometer equipped with an in-plane arm to determine residual stress gradients is presented. The approach is based on an in-plane arm rotation and a characterization of several reflections to achieve a variation of X-ray penetration depth even without a sample inclination.


Accepted 13 October 2014

Crystallization behavior of diblock copolymers based on PCL and PLLA biopolymers

I. Navarro-Baena, A. Marcos-Fernandez, J. M. Kenny and L. Peponi

Synopsis: The crystalline structure and the melting/crystallization behavior of several synthesized diblock copolymers based on poly([epsilon]-caprolactone) (PCL) and poly(L-lactic acid) (PLLA) have been studied by differential calorimetry and X-ray diffraction analysis (small-angle X-ray scattering and wide-angle X-ray diffraction). The influence of the presence and of the molecular weight of each block on the crystallinity behavior and the crystal nature of the other block is discussed.


Accepted 8 October 2014

A scattering function of star polymers including excluded volume effects

X. Li, C. Do, Y. Liu, L. Sánchez-Diáz, G. Smith and W.-R. Chen

Synopsis: A new model for the form factor of star polymers with excluded volume effect is presented.


Accepted 7 October 2014

Elastic strain and stress determination by Rietveld refinement: generalized treatment for textured polycrystals for all Laue classes. Second corrigendum

N. C. Popa and D. Balzar

Synopsis: This corrigendum replaces the first corrigendum [Popa & Balzar (2012). 45, 838-839], which was published to correct errors in the article by Popa & Balzar [J. Appl. Cryst. (2001), 34, 187-195].


Accepted 6 October 2014

Diffraction Pattern Calculator (DPC) toolkit: a user-friendly approach to unit-cell lattice parameter identification of two-dimensional grazing-incidence wide-angle X-ray scattering data

A. K. Hailey, A. M. Hiszpanski, D.-M. Smilgies and Y.-L. Loo

Synopsis: The computer program, DPC toolkit, is a simple and user-friendly tool that identifies the unit-cell lattice parameters of a crystal structure which are consistent with a given set of two-dimensional grazing-incidence wide-angle X-ray scattering data.


Accepted 2 October 2014

Time-of-flight neutron powder diffraction with milligram samples: the crystal structures of NaCoF3 and NaNiF3 post-perovskites

A. Lindsay-Scott, D. Dobson, F. Nestola, M. Alvaro, N. Casati, C. Liebske, K. S. Knight, R. I. Smith and I. G. Wood


Accepted 2 October 2014

A six-axes robotic sample changer for high-throughput neutron powder diffraction and texture measurements

A. S. Losko, S. C. Vogel, H. M. Reiche and H. Nakotte

Synopsis: A new six-axis robotic sample changer for neutron powder diffraction experiments including texture measurements enabling a new set of experiments to be performed at the high-pressure preferred orientation diffractometer at the Lujan Neutron Scattering Center.


Accepted 29 September 2014

Developing WinXPRO: a software for determination of the multipole-model-based properties of crystals

A. I. Stash and V. G. Tsirelson

Synopsis: The new release of the multi-functional computer program package WinXPRO v.3x for determination of the electron-density-based crystal properties from parameters of the multipole model is described.


Accepted 24 September 2014

Full-field X-ray diffraction microscopy using polymeric compound refractive lenses

J. Hilhorst, F. Marschall, T. N. Tran Thi, A. Last and T. U. Schülli

Synopsis: In this paper, full-field lens-based microdiffraction imaging using X-rays is introduced as a fast technique for determining lattice strain and orientation on crystalline surfaces. With a total exposure time of less than a minute, lattice tilts down to 10-4° could be distinguished locally on a focused-ion-beam-milled silicon wafer over a surface area of 100 × 100 µm.


Accepted 22 September 2014

Traceable GISAXS measurements for pitch determination of a 25 nm self-assembled polymer grating

J. Wernecke, M. Krumrey, A. Hoell, R. J. Kline, H.-K. Liu and W.-L. Wu

Synopsis: The nominal pitch of 25 nm of a self-assembled block copolymer line grating was determined as 24.83 (9) nm by the first traceable grazing-incidence small-angle X-ray scattering measurements. Traceability is established by tracing all input parameters; the main contributions are the measurements of the sample-detector distance and of the pixel size.


Accepted 22 September 2014

Self-organization of Fe clusters on mesoporous TiO2templates

P. Ziegler, N. Paul, P. Müller Buschbaum, B. Wiedemann, W. Kreuzpaintner, J. Jutimoosik, R. Yimnirun, A. Setzer, P. Esquinazi, P. Böni and A. Paul


Accepted 11 September 2014

Structure and composition of bis­muth telluride topological insulators grown by molecular beam epitaxy

H. Steiner, V. Volobuev, O. Caha, G. Bauer, G. Springholz and V. Holý

Synopsis: Epitaxial layers of topological insulators of Bi2Te{}_{{3-\delta}} grown by molecular-beam epitaxy are investigated by high-resolution X-ray diffraction.


Accepted 10 September 2014

Generalization of the Fedorova-Schmidt method for determining particle size distributions

S. Ciccariello

Synopsis: This article reports the integral transform that determines the particle size distribution from the small-angle scattering intensity under the assumption that the particle correlation function is a polynomial.




































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