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.

A prototype direct-detection CCD for protein crystallography

K. S. Green, D. M. E. Szebenyi, K. Boggs, R. Bredthauer, M. W. Tate and S. M. Gruner

Synopsis: The fabrication and testing of a prototype deep-depletion x-ray CCD is described. Calibration measurements and the results of initial protein crystallography experiments are described.

Application of the immune and genetic algorithms to the identification of a polymer based on its X-ray diffraction curve

M. Rabiej

Synopsis: The algorithm presented in this paper recognizes an investigated semicrystalline polymer, analyzing the shape of its X-ray diffraction curve. Identifying the polymer, the algorithm helps with an easy and fast preparation of the starting parameters in the optimization procedures used for decomposition of the curve into crystalline peaks and amorphous components, which is the most important step in the polymer crystallinity determination.

Tunnel Dependent Supercapacitance of MnO₂: Effects of Crystal Structure

C. Sun, Y. Zhang, S. Song and D. Xue

A new mechanism of anionic substitution in fluoride borates

S. V. Rashchenko, T. B. Bekker, V. B. Bakakin, Y. V. Seryotkin, A. E. Kokh, P. Gille, A. I. Popov and P. P. Fedorov

Synopsis: A new mechanism of heterovalent anionic substitution was revealed in fluoride borates when [(BO₃)F]^4- tetrahedral group is replaced by four fluoride anions. No exception to this mechanism has been discovered among all known phases with formal (BO₃)^3- 3F^- substitution.

Approximation of the structure factor for nonspherical hard bodies using polydisperse spheres

S. Hansen

Synopsis: A new method for estimation of the structure factor for nonspherical hard bodies is suggested. The method approximates the structure factor for a nonspherical body with the structure factor for a size distribution of spheres. The size distribution should be chosen such as to give good agreement between the two excluded volume distance distributions for the objects.

Study on microstructure and interdiffusion behaviour of -FeSi₂ flat islands grown on Si(111) surfaces

S.-P. Cho, Y. Nakamura, J. Yamasaki, E. Okunishi, M. Ichikawa and N. Tanaka

CRAFS: a model to analyze two-dimensional X-ray diffraction patterns of plant cellulose

R. P. Oliveira and C. Driemeier

Using FOCUS to solve zeolite structures from three-dimensional electron diffraction data

S. Smeets, L. B. McCusker, C. Baerlocher, E. Mugnaioli and U. Kolb

Synopsis: The zeolite-specific structure solution program FOCUS has been modified to work with three-dimensional electron diffraction data. The method was applied successfully to five different zeolite materials using data sets collected with either automated diffraction tomography or the rotation electron diffraction technique.

Composition-dependent structure of polycrystalline magnetron-sputtered V-Al-C-N hard coatings studied by XRD, XPS, XANES and EXAFS

B. Krause, S. Darma, M. Kaufholz, S. Mangold, S. Doyle, S. Ulrich, H. Leiste, M. Stüber and T. Baumbach

Synopsis: V-Al-C-N hard coatings with high carbon content were deposited by reactive radio-frequency magnetron sputtering from a segmented sputter target. The composition-dependent coexisting phases were analysed using the complementary methods of X-ray diffraction, X-ray photoelectron spectroscopy, X-ray absorption near-edge spectroscopy and extended X-ray absorption fine-structure.

GBgeom: a computer program for visualizing texture parameters and simulating grain boundary structures in cubic crystals

K. Thangaraj and S. Saibaba

Diffraction studies under in situ electric field using a large area hybrid pixel XPAD detector

P. Fertey, P. Alle, E. Wenger, B. Dinkespiler, O. Cambon, J. Haines, S. Hustache, K. Medjoubi, F. Picca, A. Dawiec, P. Breugnon, P. Delpierre, C. Mazzoli and C. Lecomte

Synopsis: The diffraction response of a single crystal subjected to an in situ electric field periodically reversed is recorded with an XPAD large-area hybrid pixel detector. This new approach to the field-switching method offers unprecedented perspectives to analyse the electric-field-induced structural deformations.

A scanning CCD detector for powder diffraction measurements

B. H. Toby, T. J. Madden, M. J. Suchomel, J. D. Baldwin and R. B. Von Dreele

Synopsis: A low-cost CCD detector that is read out while scanned can provide resolution approaching that of a best-in-world analyzer-crystal detector, while offering data collection speeds and sensitivities much closer to those of a large-area detector.

Heterocyclic and aromatic based polyurethane scaffolds: morphology and crystallinity studied by X-ray diffraction, small-angle X-ray scattering and differential scanning calorimetry

T. M. Madkour and S. K. Mohamed

Synopsis: A new class of polyurethane and poly(urethane-urea) materials based on heterocyclic and aromatic chain extenders were developed. A morphology study revealed the presence of phases with sharp phase boundaries and patterns that are best fitted with a model consisting of liquid-like ordered polydisperse spheres, the result of the presence of highly polar heteroatoms influencing the two-dimensional hydrogen-bond network spanning across the polymeric chains and contributing to remarkable material properties.

Advances in in situ powder diffraction of battery materials - a case study of the new beamline P02.1 at DESY Hamburg

M. Herklotz, F. Scheiba, M. Hinterstein, K. Nikolowski, M. Knapp, A.-C. Dippel, L. Giebeler, J. Eckert and H. Ehrenberg

Synopsis: It is shown that a combination of the new beamline P02.1 at PETRA III (DESY, Hamburg) with a new cell design exhibits outstanding conditions for in situ battery characterization, even for low symmetric complex crystal structures. Crucial points like instrumental resolution, available q range and time needed per pattern with excellent counting statistics are investigated. It is demonstrated that the latter can be reduced to the region of milliseconds.

Pair distribution function analysis of X-ray diffraction from amorphous spheres in an asymmetric transmission geometry: application to a Zr_58.5Cu_15.6Ni_12.8Al_10.3Nb_2.8 glass

J. C. Bendert, N. A. Mauro and K. F. Kelton

Symmetry-mode analysis of the phase transitions in SrLaZnRuO₆ and SrLaMgRuO₆ ordered double perovskites

E. Iturbe-Zabalo, J. M. Igartua and M. Gateshki

Synopsis: Structural investigations under temperature variation were carried out on SrLaMRuO₆ (M = Zn and Mg) double perovskites using diffraction techniques and a symmetry-mode analysis approach. The temperature versus tolerance factor phase diagram was completed for SrLnMRuO₆.

Computer studies on reflection high-energy electron diffraction from the growing surface of Ge(001)

Z. Mitura

Synopsis: Dynamical diffraction theory was used to simulate reflection high-energy electron diffraction intensity variations during the perfect layer-by-layer growth of germanium.

Solving complex open-framework structures from X-ray powder diffraction by direct-space methods using composite building units

A. K. Inge, H. Fahlquist, T. Willhammar, Y. Huang, L. B. McCusker and X. Zou

Synopsis: The crystal structure of a novel open-framework gallogermanate, SU-66, has been solved from laboratory X-ray powder diffraction data in a direct-space structure solution algorithm by using local structural information obtained from infrared spectroscopy. The method appears to be generally applicable to other open-framework germanates.

EXPO2013: a kit of tools for phasing crystal structures from powder data

A. Altomare, C. Cuocci, C. Giacovazzo, A. Moliterni, R. Rizzi, N. Corriero and A. Falcicchio

Synopsis: EXPO2013, the latest version of the EXPO suite, has been enriched with new phasing approaches and with novel computing and graphic tools.

A novel small-angle neutron scattering detector geometry

K. Kanaki, A. Jackson, R. Hall-Wilton, F. Piscitelli, O. Kirstein and K. H. Andersen

Synopsis: A novel 2 detector geometry for small-angle neutron scattering (SANS) applications is presented and its theoretical performance evaluated. The shape of the detector is inspired by an optimization process based on the properties of the conversion material. Advantages over the detector geometry traditionally used on SANS instruments are discussed.

Phase determination of the crystal structure factor by measuring rocking curves from a polar crystal

R. Negishi, T. Fukamachi, S. Jongsukswat, K. Hirano, K. Hirano and T. Kawamura

Synopsis: A novel phase determination approach comparing FWHM with intensities of rocking curves from the top and bottom surfaces of a polar crystal is proposed. The approach is applied to GaAs ±333 reflections in Bragg mode and the phases are determined with good accuracy. This approach is potentially very useful for determining the phase of a polar crystal, including that for a nearly perfect crystal.

RADDOSE-3D: time- and space-resolved modelling of dose in macromolecular crystallography

O. B. Zeldin, M. Gerstel and E. Garman

Synopsis: A software package for the three-dimensional modelling of dose distributions in macromolecular crystals during X-ray diffraction experiments is described.

Ordered stacking of crystals with adjustable curvatures for hard X- and -ray broadband focusing

I. Neri, R. Camattari, V. Bellucci, V. Guidi and P. Bastie

Synopsis: A stack of Si curved crystals has been characterized under hard X-ray diffraction. The stack behaves as if it were a single crystal as a result of diffraction by curved diffracting planes.

Evolution of order in amorphous-to-crystalline phase transformation of MgF₂

X. Mu, S. Neelamraju, W. Sigle, C. T. Koch, N. Totò, J. C. Schön, A. Bach, D. Fischer, M. Jansen and P. A. van Aken

Representative reduction of crystallographic orientation data

K. Jöchen and T. Böhlke

Synopsis: Two conceptually different methods to representatively reduce large experimentally measured orientation data sets are derived and discussed. Examples are given which show that, with approximately 3% of the experimental data, the crystallite orientation distribution can be very well reproduced.

Safety interlock and vent system to alleviate potentially dangerous ice blockage of top-loading cryostat sample sticks

S. Pangelis, S. R. Olsen, J. Scherschligt, J. B. Leão, S. A. Pullen, D. Dender, J. R. Hester and P. Imperia

Synopsis: A two-stage solution has been implemented on top-loading cryo-furnaces to alleviate the safety implications involving icing up of the sample space.

Relationship between performance and microvoids of aramid fibers revealed by two-dimensional small-angle X-ray scattering

C. Zhu, X. Liu, J. Guo, N. Zhao, C. Li, J. Wang, J. Liu and J. Xu

Synopsis: The effect of microvoids on the performance of aramid fibers was revealed by two-dimensional small-angle scattering and full pattern fitting.

Identifying multiple forms of lateral disorder in cellulose fibres

L. H. Thomas, C. M. Altaner and M. C. Jarvis

Synopsis: Flax cellulose forms long fibres called microfibrils, a few micrometres in diameter. Lateral disorder in flax microfibrils was partitioned into multiple components by successively removing the contribution of each component from the equatorial profile of wide-angle X-ray scattering.

Copyright © International Union of Crystallography
IUCr Webmaster