[IUCr 2014 Congress]

Journal of Applied Crystallography

Volume 46, Part 4 (August 2013)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Reciprocal space maps for a sample comprising GaAs nanowires grown on a (111)-oriented GaAs substrate {courtesy of Bussone et al. [J. Appl. Cryst. (2013), 46, 887-892]}, and in situ diffraction patterns measured during incremental heating of a colloidal crystal {courtesy of Zozulya et al. [J. Appl. Cryst. (2013), 46, 903-907]}.

editorial


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J. Appl. Cryst. (2013). 46, 841  [ doi:10.1107/S0021889813016415 ]

High-resolution X-ray diffraction and imaging

P. F. Fewster, M. V. Baidakova and R. Kyutt

Synopsis: This issue of Journal of Applied Crystallography includes some highlights of the 11th Biennial Conference on High-Resolution X-ray Diffraction and Imaging (XTOP), held in St Petersburg in 2012.

Online 18 July 2013


X-ray diffraction and imaging


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J. Appl. Cryst. (2013). 46, 842-848  [ doi:10.1107/S002188981300472X ]

Three-dimensional rocking curve imaging to measure the effective distortion in the neighbourhood of a defect within a crystal: an ice example

A. Philip, J. Meyssonnier, R. T. Kluender and J. Baruchel

Synopsis: A three-dimensional Bragg diffraction imaging technique, which combines rocking curve imaging with `pinhole' and `section' diffraction topography in the transmission case, allows three-dimensional lattice distortion in the bulk of an ice crystal under compression to be measured.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 849-855  [ doi:10.1107/S0021889813003695 ]

Crack propagation and fracture in silicon wafers under thermal stress

A. Danilewsky, J. Wittge, K. Kiefl, D. Allen, P. McNally, J. Garagorri, M. R. Elizalde, T. Baumbach and B. K. Tanner

Synopsis: The microcrack propagation and cleavage behaviour in silicon wafers during thermal annealing has been studied by in situ X-ray diffraction imaging (topography).

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 856-860  [ doi:10.1107/S0021889813005591 ]

Dose optimization approach to fast X-ray microtomography of the lung alveoli

G. Lovric, S. F. Barré, J. C. Schittny, M. Roth-Kleiner, M. Stampanoni and R. Mokso

Synopsis: A framework for linking image quality to radiation dose in order to optimize experimental parameters with respect to dose reduction is presented.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 861-867  [ doi:10.1107/S0021889813011709 ]

Three-wave X-ray diffraction in distorted epitaxial structures

R. Kyutt and M. Scheglov

Synopsis: Three-wave diffraction has been experimentally studied for a set of III-nitride and ZnO epitaxial films differing in thickness and structural perfection. Properties of the multiple diffraction pattern in highly distorted layers are analyzed.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 868-873  [ doi:10.1107/S0021889813003518 ]

X-ray characterization of Ge dots epitaxially grown on nanostructured Si islands on silicon-on-insulator substrates

P. Zaumseil, G. Kozlowski, Y. Yamamoto, M. A. Schubert and T. Schroeder

Synopsis: Selective epitaxial growth of Ge on nanostructured Si islands on silicon-on-insulator substrates is investigated by X-ray diffraction and transmission electron microscopy to prove the compliance effect between the materials and the structural perfection, especially under the use of a thin SiGe buffer layer.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 874-881  [ doi:10.1107/S0021889813008777 ]

A look inside epitaxial cobalt-on-fluorite nanoparticles with three-dimensional reciprocal space mapping using GIXD, RHEED and GISAXS

S. M. Suturin, V. V. Fedorov, A. M. Korovin, G. A. Valkovskiy, S. G. Konnikov, M. Tabuchi and N. S. Sokolov

Synopsis: Three-dimensional reciprocal space mapping by X-ray and electron diffraction [namely grazing-incidence X-ray diffraction (GIXD), reflection high-energy electron diffraction (RHEED) and grazing-incidence small-angle X-ray scattering (GISAXS)] was used to explore the internal structure and shape of differently oriented epitaxial Co/CaF2 facetted nanoparticles.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 882-886  [ doi:10.1107/S0021889813010169 ]

Defect structure transformation after thermal annealing in a surface layer of Zn-implanted Si(001) substrates

K. Shcherbachev, V. Privezentsev, V. Kulikauskas, V. Zatekin and V. Saraykin

Synopsis: A combination of high-resolution X-ray diffractometry, Rutherford back scattering spectroscopy and secondary-ion mass spectrometry (SIMS) allowed the influence of structural transformations in the damaged layer of Zn-doped Si(001) substrates after a multistage thermal treatment to be revealed. The shape of the Zn SIMS profiles correlates with the crystal structure of the layer and depends on the presence of factors influencing the mobility of Zn atoms.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 887-892  [ doi:10.1107/S0021889813004226 ]

Grazing-incidence X-ray diffraction of single GaAs nanowires at locations defined by focused ion beams

G. Bussone, R. Schott, A. Biermanns, A. Davydok, D. Reuter, G. Carbone, T. U. Schülli, A. D. Wieck and U. Pietsch

Synopsis: The crystalline structure of single free-standing GaAs nanowires, grown by molecular beam epitaxy on a GaAs substrate at specific positions defined by focused ion beams, and the substrate regions close to the Au-implanted regions are investigated through grazing-incidence X-ray diffraction.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 893-897  [ doi:10.1107/S0021889813010522 ]

Alloy formation during molecular beam epitaxy growth of Si-doped InAs nanowires on GaAs[111]B

A. Davydok, T. Rieger, A. Biermanns, M. Saqib, T. Grap, M. I. Lepsa and U. Pietsch

Synopsis: An investigation of the influence of Si supply on the molecular beam epitaxy growth process and morphology of InAs nanowires grown on GaAs[111]B substrates is presented.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 898-902  [ doi:10.1107/S0021889813010492 ]

Characterization of SiGe thin films using a laboratory X-ray instrument

T. Ulyanenkova, M. Myronov, A. Benediktovitch, A. Mikhalychev, J. Halpin and A. Ulyanenkov

Synopsis: This article reports the characterization of thin SiGe/Si(100) epilayers using reciprocal space maps measured by a laboratory X-ray instrument and a high-resolution X-ray diffraction study of partially relaxed SiGe/Si thin films.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 903-907  [ doi:10.1107/S0021889813003725 ]

In situ X-ray crystallographic study of the structural evolution of colloidal crystals upon heating

A. V. Zozulya, J.-M. Meijer, A. Shabalin, A. Ricci, F. Westermeier, R. P. Kurta, U. Lorenz, A. Singer, O. Yefanov, A. V. Petukhov, M. Sprung and I. A. Vartanyants

Synopsis: The results of a real-time X-ray crystallographic study of the melting transition of polystyrene colloidal crystals during heating are presented.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 908-911  [ doi:10.1107/S0021889813004718 ]

Enhancement of field-effect mobility due to structural ordering in poly(3-hexylthiophene) films by the dip-coating technique

K. Ali, U. Pietsch and S. Grigorian

Synopsis: Dip coating is a facile technique to control structure and electrical performance. Both structural anisotropy and transport properties are enhanced upon thermal treatment.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 912-918  [ doi:10.1107/S0021889813011308 ]

Modified statistical dynamical diffraction theory: analysis of model SiGe heterostructures

P. K. Shreeman, K. A. Dunn, S. W. Novak and R. J. Matyi

Synopsis: A modified version of the statistical dynamical diffraction theory has been applied to a set of model SiGe/Si thin-film samples in order to define the capabilities of this approach for returning structural information from defective semiconductor heterostructures.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 919-925  [ doi:10.1107/S0021889813006171 ]

Covariant description of X-ray diffraction from anisotropically relaxed epitaxial structures

A. Zhylik, A. Benediktovitch, I. Feranchuk, K. Inaba, A. Mikhalychev and A. Ulyanenkov

Synopsis: A general theoretical approach to the description of epitaxial layers with essentially different cell parameters and in-plane relaxation anisotropy is presented.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 926-932  [ doi:10.1107/S0021889813012387 ]

Nonlinear continuum growth model of multiscale reliefs as applied to rigorous analysis of multilayer short-wave scattering intensity. I. Gratings

L. Goray and M. Lubov

Synopsis: The nonlinear continuum equation of thin-film growth is applicable to simulate the surface of multilayer gratings with large boundary profile heights and/or gradient jumps. The integrated approach to the calculation of boundary profiles and the intensity of short-wave scattering by multilayer gratings is a way of performing studies comparable in accuracy to measurements with synchrotron radiation for known materials and growth techniques.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 933-938  [ doi:10.1107/S002188981300558X ]

Processing of projections containing phase contrast in laboratory micro-computerized tomography imaging

Z. Záprazný, D. Korytár, P. Mikulík and V. Ác

Synopsis: Processing of phase-contrast images in laboratory conditions is described.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 939-944  [ doi:10.1107/S0021889813004731 ]

High-quality quartz single crystals for high-energy-resolution inelastic X-ray scattering analyzers

M. G. Hönnicke, X. Huang, C. Cusatis, C. N. Koditwuakku and Y. Q. Cai

Synopsis: High-quality quartz ([alpha]-SiO2) crystals are characterized, and their use for inelastic X-ray scattering analyzers is presented and discussed.

Online 7 June 2013


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J. Appl. Cryst. (2013). 46, 945-952  [ doi:10.1107/S0021889813006122 ]

Potential use of V-channel Ge(220) monochromators in X-ray metrology and imaging

D. Korytár, P. Vagovic, K. Végsö, P. Siffalovic, E. Dobrocka, W. Jark, V. Ác, Z. Záprazný, C. Ferrari, A. Cecilia, E. Hamann, P. Mikulík, T. Baumbach, M. Fiederle and M. Jergel

Synopsis: Several ways of tuning a higher asymmetry factor (>10) in V-channel X-ray monochromators, for metrological and imaging applications, were analysed. A more than sixfold intensity increase for compositionally and thermally tuned cases was achieved.

Online 7 June 2013


research papers


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J. Appl. Cryst. (2013). 46, 953-959  [ doi:10.1107/S0021889813011333 ]

Ordered stacking of crystals with adjustable curvatures for hard X- and [gamma]-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.

Online 22 June 2013


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J. Appl. Cryst. (2013). 46, 960-971  [ doi:10.1107/S0021889813010972 ]

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.

Online 22 June 2013


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J. Appl. Cryst. (2013). 46, 972-979  [ doi:10.1107/S002188981301056X ]

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.

Online 22 June 2013


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J. Appl. Cryst. (2013). 46, 980-992  [ doi:10.1107/S0021889813013733 ]

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.

Online 22 June 2013


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J. Appl. Cryst. (2013). 46, 993-998  [ doi:10.1107/S0021889813011680 ]

Unidirectional growth and characterization of L-tartaric acid single crystals

K. Moovendaran and S. Natarajan

Synopsis: A large single crystal of L-tartaric acid was grown using a home-built crystal growth setup. The crystal was characterized using single-crystal X-ray diffraction, high-resolution X-ray diffraction, and IR and UV-Vis-NIR spectroscopy.

Online 22 June 2013


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J. Appl. Cryst. (2013). 46, 999-1007  [ doi:10.1107/S0021889813013162 ]

Pair distribution function analysis of X-ray diffraction from amorphous spheres in an asymmetric transmission geometry: application to a Zr58.5Cu15.6Ni12.8Al10.3Nb2.8 glass

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

Synopsis: A method is presented for the calculation of the pair distribution and structure factor functions from area detector measurements of the X-ray scattered intensity for an off-center incident X-ray beam on an amorphous spherical sample.

Online 22 June 2013


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J. Appl. Cryst. (2013). 46, 1008-1016  [ doi:10.1107/S0021889813015392 ]

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

S. Hansen

Synopsis: A new method is suggested for estimation of the structure factor for nonspherical hard bodies, using 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.

Online 4 July 2013


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J. Appl. Cryst. (2013). 46, 1017-1023  [ doi:10.1107/S0021889813014817 ]

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.

Online 4 July 2013


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J. Appl. Cryst. (2013). 46, 1024-1030  [ doi:10.1107/S0021889813012995 ]

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.

Online 4 July 2013


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J. Appl. Cryst. (2013). 46, 1031-1037  [ doi:10.1107/S0021889813011862 ]

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[pi] 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.

Online 4 July 2013


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J. Appl. Cryst. (2013). 46, 1038-1048  [ doi:10.1107/S0021889813016592 ]

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 are described. Calibration measurements and the results of initial protein crystallography experiments are described.

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1049-1057  [ doi:10.1107/S0021889813016944 ]

Combined X-ray diffraction and solid-state 19F magic angle spinning NMR analysis of lattice defects in nanocrystalline CaF2

M. Abdellatief, M. Abele, M. Leoni and P. Scardi

Synopsis: Ball milling of a coarse powder and co-precipitation of CaCl2 and NH4F were employed to produce two nanostructured fluorites with comparable domain size but drastically different defect concentration. The combined use of X-ray diffraction line profile analysis and solid-state NMR shows the effects of inhomogeneity in the milling process and clearly points out the different effect of lattice defects on the NMR spin-lattice relaxation.

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1058-1063  [ doi:10.1107/S0021889813013824 ]

A scanning CCD detector for powder diffraction measurements

B. H. Toby, T. J. Madden, M. R. 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.

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1064-1075  [ doi:10.1107/S0021889813014477 ]

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 (XRD), X-ray photoelectron spectroscopy (XPS), X-ray absorption near-edge spectroscopy (XANES) and extended X-ray absorption fine-structure spectroscopy (EXAFS).

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1076-1080  [ doi:10.1107/S0021889813015355 ]

Microstructure and interdiffusion behaviour of [beta]-FeSi2 flat islands grown on Si(111) surfaces

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

Synopsis: [beta]-FeSi2 flat islands have been fabricated on ultra-thin oxidized Si(111) surfaces by Fe deposition on Si nanodots. The microstructure and interdiffusion behaviour of the [beta]-FeSi2/Si(111) system at the atomic level were studied by using spherical aberration-corrected high-angle annular dark-field scanning transmission electron microscopy and energy dispersive X-ray spectroscopy.

Online 4 July 2013


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[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

J. Appl. Cryst. (2013). 46, 1081-1084  [ doi:10.1107/S0021889813015756 ]

A new mechanism of anionic substitution in fluoride borates

S. V. Rashchenko, T. B. Bekker, V. V. 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 a [(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- [left right arrow] 3F- substitution.

Online 4 July 2013


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J. Appl. Cryst. (2013). 46, 1085-1093  [ doi:10.1107/S0021889813013253 ]

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.

Online 22 June 2013


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J. Appl. Cryst. (2013). 46, 1094-1104  [ doi:10.1107/S0021889813013101 ]

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.

Online 22 June 2013


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J. Appl. Cryst. (2013). 46, 1105-1116  [ doi:10.1107/S0021889813011345 ]

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

Synopsis: Pair distribution functions obtained from electron diffraction and molecular dynamics simulations were used to analyse the evolution of short-range order in amorphous-to-crystalline phase transformation of MgF2. It was concluded that the metastable CaCl2-type MgF2 phase is stabilized by intergranular strains.

Online 4 July 2013


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J. Appl. Cryst. (2013). 46, 1117-1127  [ doi:10.1107/S0021889813013551 ]

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-symmetry complex crystal structures. Crucial points like instrumental resolution, available q range and measurement time per pattern for excellent counting statistics are investigated. It is demonstrated that the latter can be reduced to the region of milliseconds.

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1128-1135  [ doi:10.1107/S0021889813015999 ]

Tunnel-dependent supercapacitance of MnO2: effects of crystal structure

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

Synopsis: The geometric distribution of Mn active centers during Faradaic reaction was quantitatively calculated on the basis of four different kinds of MnO2 crystallographic structures, which can be confirmed by our experimental supercapacitance evaluations of these four kinds of MnO2 samples.

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1136-1144  [ doi:10.1107/S0021889813015987 ]

Application of 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 by analyzing the shape of its X-ray diffraction curve. This allows an easy and fast preparation of the starting parameters in the optimization procedures used for decomposition of the curve into crystalline peaks and amorphous component, which is the most important step in polymer crystallinity determination.

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1145-1150  [ doi:10.1107/S002188981301580X ]

Validation of three-dimensional diffraction contrast tomography reconstructions by means of electron backscatter diffraction characterization

M. Syha, A. Trenkle, B. Lödermann, A. Graff, W. Ludwig, D. Weygand and P. Gumbsch

Synopsis: Corresponding two-dimensional grain maps from the diffraction contrast tomography and electron backscatter diffraction characterization methods were aligned and compared, focusing on the spatial resolution at the internal interfaces. The compared grain boundary networks show a remarkably good agreement both morphologically and in crystallographic orientation.

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1151-1161  [ doi:10.1107/S0021889813013903 ]

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.

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1162-1170  [ doi:10.1107/S0021889813017214 ]

xrayutilities: a versatile tool for reciprocal space conversion of scattering data recorded with linear and area detectors

D. Kriegner, E. Wintersberger and J. Stangl

Synopsis: Algorithms for the reciprocal space conversion of linear and area detectors are implemented in an open-source Python package.

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1171-1177  [ doi:10.1107/S002188981301666X ]

Rapid and accurate calculation of small-angle scattering profiles using the golden ratio

M. C. Watson and J. E. Curtis

Synopsis: This versatile technique allows for the rapid computation of scattering profiles from atomic structures. Using four macromolecules as examples, it is demonstrated how this method is faster and more reliable than the standard multipole expansion method.

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1178-1186  [ doi:10.1107/S0021889813010820 ]

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.

Online 22 June 2013


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J. Appl. Cryst. (2013). 46, 1187-1195  [ doi:10.1107/S0021889813016658 ]

SASET: a program for series analysis of small-angle scattering data

M. Muthig, S. Prévost, R. Orglmeister and M. Gradzielski

Synopsis: A new program is presented that allows efficient evaluation of comprehensive one- and two-dimensional small-angle scattering data series. Furthermore, various anisotropy measurement methods are explained and compared with each other.

Online 18 July 2013


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J. Appl. Cryst. (2013). 46, 1196-1210  [ doi:10.1107/S0021889813014805 ]

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

R. P. Oliveira and C. Driemeier

Synopsis: CRAFS is a Rietveld model tailored for X-ray diffraction analysis of plant cellulose. With consistent treatment of diffraction peak overlapping and crystallite texture, CRAFS parameterizes cellulose fine structure across wide spectra of specimens.

Online 4 July 2013


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J. Appl. Cryst. (2013). 46, 1211-1215  [ doi:10.1107/S0021889813016270 ]

An accidental visualization of the Brillouin zone in an Ni-W alloy via diffuse scattering

S. B. Maisel, N. Schindzielorz, S. Müller, H. Reichert and A. Bosak

Synopsis: Single-crystalline Ni-W shards exhibit a peculiar ordering behaviour. This order causes the entire skeleton of the first Brillouin zone to be illuminated from diffuse scattering intensity under synchrotron radiation.

Online 18 July 2013


short communications


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J. Appl. Cryst. (2013). 46, 1216-1218  [ doi:10.1107/S0021889813011564 ]

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 FWHMs with intensities of rocking curves from the top and bottom surfaces of a polar crystal is proposed. This approach is potentially very useful for determining the phase of a polar crystal, including that for a nearly perfect crystal.

Online 4 July 2013


 

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J. Appl. Cryst. (2013). 46, 1219-1220  [ doi:10.1107/S0021889813016233 ]

Improved asymmetric peak parameter refinement

J. R. Hester

Synopsis: Reworked expressions for the derivatives of parameters describing powder peak axial asymmetry lead to improved behaviour when modelling powder patterns.

Online 4 July 2013


computer programs


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J. Appl. Cryst. (2013). 46, 1221-1224  [ doi:10.1107/S0021889813014283 ]

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

T. Karthikeyan and S. Saroja

Synopsis: The program GBgeom can simulate the geometrical arrangement of unrelaxed atoms at the grain boundary planes of cubic crystalline materials and can illustrate the various texture representations in a single window.

Online 4 July 2013


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J. Appl. Cryst. (2013). 46, 1225-1230  [ doi:10.1107/S0021889813011461 ]

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

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

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

Online 22 June 2013


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J. Appl. Cryst. (2013). 46, 1231-1235  [ doi:10.1107/S0021889813013113 ]

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.

Online 4 July 2013


laboratory notes


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J. Appl. Cryst. (2013). 46, 1236-1239  [ doi:10.1107/S0021889813010868 ]

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.

Online 22 June 2013


book reviews


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J. Appl. Cryst. (2013). 46, 1240-1241  [ doi:10.1107/S0021889813013381 ]

Graphene: Carbon in Two Dimensions

Online 4 July 2013


 

J. Appl. Cryst. (2013). 46, 1242-1248

forthcoming meetings and short courses


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