[IUCr 2014 Congress]

Journal of Applied Crystallography

Volume 46, Part 6 (December 2013)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: A schematic of a new X-ray scattering geometry, grazing-incidence transmission small-angle X-ray scattering. The incident beam impinges on the edge of a nanostructured surface at a grazing angle, and exits through the sample's edge. The method is demonstrated for gratings where it is shown that the Born approximation is valid with a simple and small correction. Courtesy of Lu et al. [J. Appl. Cryst. (2013), 46, 165-172].

research papers


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J. Appl. Cryst. (2013). 46, 1537-1543  [ doi:10.1107/S0021889813022796 ]

Capillary-based micro-battery cell for in situ X-ray powder diffraction studies of working batteries: a study of the initial intercalation and deintercalation of lithium into graphite

R. E. Johnsen and P. Norby

Synopsis: A novel capillary-based micro-battery cell for in situ X-ray powder diffraction has been developed and used to study the initial intercalation and deintercalation of lithium into graphite in a working battery.

Online 11 October 2013


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J. Appl. Cryst. (2013). 46, 1544-1550  [ doi:10.1107/S0021889813024138 ]

Extreme X-ray beam compression for a high-resolution table-top grazing-incidence small-angle X-ray scattering setup

M. Jergel, P. Siffalovic, K. Végsö, E. Majková, D. Korytár, Z. Záprazný, J. Perlich, B. Ziberi, M. Cornejo and P. Vagovic

Synopsis: V-shaped channel-cut monochromators were employed for an extreme X-ray beam compression in a laboratory setup for grazing-incidence small-angle X-ray scattering (GISAXS). Compressor advantages in terms of the output X-ray beam parameters and a compact GISAXS setup design are demonstrated by a comparison with traditional collimation schemes.

Online 11 October 2013


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J. Appl. Cryst. (2013). 46, 1551-1557  [ doi:10.1107/S0021889813022917 ]

Scattering functions of yolk-shell particles

X. Li, K.-H. Liu, B. Wu, L. E. Sanchez-Diaz, G. S. Smith and W.-R. Chen

Synopsis: A theoretical model of the coherent scattering cross section of yolk-shell particles is presented.

Online 11 October 2013


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J. Appl. Cryst. (2013). 46, 1558-1563  [ doi:10.1107/S0021889813022802 ]

Temperature dependence of ion track formation in quartz and apatite

D. Schauries, M. Lang, O. H. Pakarinen, S. Botis, B. Afra, M. D. Rodriguez, F. Djurabekova, K. Nordlund, D. Severin, M. Bender, W. X. Li, C. Trautmann, R. C. Ewing, N. Kirby and P. Kluth

Synopsis: An increase in the damage cross section of swift heavy-ion tracks in apatite and quartz with increasing formation temperature has been observed and explained using small-angle X-ray scattering and molecular dynamics simulations.

Online 11 October 2013


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J. Appl. Cryst. (2013). 46, 1564-1568  [ doi:10.1107/S0021889813023558 ]

YBa2Cu3Oy liquid-phase epitaxy films of a orientation grown under ultra-low supersaturation caused by a homogeneous nucleation catastrophe

L. S. Guo, Y. Y. Chen, L. Cheng, Q. L. Rao and X. Yao

Synopsis: Following a homogeneous nucleation catastrophe from an unstable Y-Ba-Cu-O solution, ultra-low supersaturation was realized, which was successfully applied to grow pure a-axis YBa2Cu3Oy liquid-phase epitaxy films on (110) NdGaO3 substrates.

Online 11 October 2013


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J. Appl. Cryst. (2013). 46, 1569-1575  [ doi:10.1107/S0021889813022905 ]

Approach to combine structural with chemical composition profiles using resonant X-ray scattering

M. Nayak and G. S. Lodha

Synopsis: The element specificity and contrast variation properties of the resonance effect are utilized to combine structural with chemical analysis of thin films. The composition profile of a multi-element low-contrast (<0.6%) thin-film system is determined from the free surface to buried interfaces within a few atomic percentages of precision and with depth resolution at the nanometre scale.

Online 11 October 2013


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J. Appl. Cryst. (2013). 46, 1576-1581  [ doi:10.1107/S0021889813022954 ]

High diffraction efficiency in crystals curved by surface damage

C. Ferrari, E. Buffagni, E. Bonnini and D. Korytar

Synopsis: The reflectivity in Laue geometry of crystals bent by surface damage has been measured at 17, 59 and 120 keV X-ray energy. Despite the presence of a damaged zone several tens of micrometres deep, the crystals behave as self-standing bent nearly perfect crystals and are proposed as optical elements for focusing hard X-ray beams.

Online 26 October 2013


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J. Appl. Cryst. (2013). 46, 1582-1591  [ doi:10.1107/S002188981302431X ]

Determination of the structure of liquids: an asymptotic approach

M. Mayo, E. Yahel, Y. Greenberg, E. N. Caspi, B. Beuneu and G. Makov

Synopsis: The structure factor of liquid Bi is determined to high accuracy and serves as a model system to explore determination of radial distribution functions from experimental data. A physically motivated asymptotic approach to extending the measured structure factor to large wavevectors is introduced. This method leads to smooth radial distribution functions and is shown to be both simple to apply and robust.

Online 26 October 2013


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J. Appl. Cryst. (2013). 46, 1592-1602  [ doi:10.1107/S0021889813024709 ]

A robust tangent procedure

M. C. Burla, C. Giacovazzo and G. Polidori

Synopsis: A new tangent procedure is designed to increase phasing efficiency in ab initio procedures. Algorithms and applications are described.

Online 26 October 2013


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J. Appl. Cryst. (2013). 46, 1603-1609  [ doi:10.1107/S0021889813022322 ]

Hopper-like framework growth evolution in a cubic system: a case study of Cu2O

K. Chen, S. Song and D. Xue

Synopsis: Hopper-like Cu2O cubes were crystallized in alkaline citrate-copper solution by controlling the equilibrium between complexation, precipitation and redox reactions. This work opens a predictive way to rational crystallization of oxide micro/nanocrystals and links chemical reactions with the crystallization process, because OH- ions are always involved in these chemical reactions.

Online 26 October 2013


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J. Appl. Cryst. (2013). 46, 1610-1615  [ doi:10.1107/S0021889813024151 ]

High-precision spin coater for a synchrotron radiation in situ GISAXS system: for the investigation of formation mechanisms of self-assembled structures in polymer thin films

H. Ogawa, T. Miyazaki, K. Shimokita, A. Fujiwara, M. Takenaka, T. Yamada, Y. Sugihara and M. Takata

Synopsis: A high-precision spin-coater system has been designed, implemented and used to investigate the formation process and film thickness of a triblock copolymer using grazing-incidence small-angle X-ray scattering (GISAXS) with high temporal resolution.

Online 26 October 2013


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J. Appl. Cryst. (2013). 46, 1616-1625  [ doi:10.1107/S0021889813025399 ]

Analyzing diffuse scattering with supercomputers

T. M. Michels-Clark, V. E. Lynch, C. M. Hoffmann, J. Hauser, T. Weber, R. Harrison and H. B. Bürgi

Synopsis: A quantitative method for analyzing diffuse scattering through evolutionary algorithms is described using the faulted layer stacking compound tris(bicylco[2.1.1]hexeno)benzene as an example. The wall clock time for computing large simulated crystal volumes is kept to reasonable limits through the parallel calculation of many crystals (clones).

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1626-1639  [ doi:10.1107/S0021889813027313 ]

A compact high-resolution X-ray powder diffractometer

P. F. Fewster and D. R. D. Trout

Synopsis: A new powder diffractometer operating in transmission mode is described. It can work as a rapid very compact instrument or as a high-resolution instrument, and the sample preparation is simplified.

Online 15 November 2013


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J. Appl. Cryst. (2013). 46, 1640-1644  [ doi:10.1107/S0021889813026538 ]

A novel comparative study of crystalline perfection and optical homogeneity in Nd:GGG crystals grown by the Czochralski technique with different crystal/melt interface shapes

K. Zimik, G. Bhagavannarayana, R. Kumar, R. R. Chauhan, K. Murari, N. Malhan and H. V. Thakur

Synopsis: The effect of seed rotation on crystal/melt interface shapes (convex/flat/concave) and the resulting effect on optical homogeneity have been investigated on Nd-doped gadolinium gallium garnet (GGG) laser crystals. This investigation also led to optimization of the best crystal growth conditions (seed rotation) to obtain an optically homogeneous crystal, with a marked correlation between optical homogeneity, crystalline perfection and crystal/melt interface shape governed by the seed rotation.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1645-1653  [ doi:10.1107/S0021889813024527 ]

Aging-time-resolved in situ microstructural investigation of tin films electroplated on copper substrates, applying two-dimensional-detector X-ray diffraction

J. Stein, U. Welzel, W. Huegel, S. Blatt and E. J. Mittemeijer

Synopsis: Pure thin tin films, electroplated on copper substrates, were investigated by in situ X-ray diffraction analysis during room-temperature aging, using a laboratory diffractometer equipped with a two-dimensional detector. By tracing diffraction spots of single Sn grains in the Sn films over time using the diffraction method adopted, it was possible to shed light on local microstructural changes in the films such as grain rotation, grain growth and grain dissolution.

Online 26 October 2013


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J. Appl. Cryst. (2013). 46, 1654-1664  [ doi:10.1107/S0021889813025132 ]

SAXS characterization of polymer-embedded hollow nanoparticles and of their shell porosity

Z. H. Chen, S. H. Hwang, X. Zeng, J. Roh, J. Jang and G. Ungar

Synopsis: Synchrotron small-angle X-ray scattering was used to characterize the morphology of SiO2/TiO2 hollow nanoparticles and the morphology of their composites with freeze-dried polymer scaffolds.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1665-1669  [ doi:10.1107/S002188981302606X ]

Octanol-rich and water-rich domains in dynamic equilibrium in the pre-ouzo region of ternary systems containing a hydrotrope

O. Diat, M. L. Klossek, D. Touraud, B. Deme, I. Grillo, W. Kunz and T. Zemb

Synopsis: Combining small-angle neutron scattering and small/wide-angle X-ray scattering techniques is a suitable approach for studying a nanostructured mixture solvent, especially near the immiscibility gap and far from a critical point.

Online 26 October 2013


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J. Appl. Cryst. (2013). 46, 1670-1680  [ doi:10.1107/S002188981302774X ]

A low-background-intensity focusing small-angle X-ray scattering undulator beamline

N. M. Kirby, S. T. Mudie, A. M. Hawley, D. J. Cookson, H. D. T. Mertens, N. Cowieson and V. Samardzic-Boban

Synopsis: The detailed design, operational performance and underlying optical principles which determine the capabilities of a high-performance focusing undulator small/wide-angle scattering beamline at the Australian Synchrotron are presented.

Online 15 November 2013


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J. Appl. Cryst. (2013). 46, 1681-1689  [ doi:10.1107/S0021889813027076 ]

Polymer crystallization studies under processing-relevant conditions at the SAXS/WAXS DUBBLE beamline at the ESRF

G. Portale, D. Cavallo, G. C. Alfonso, D. Hermida-Merino, M. van Drongelen, L. Balzano, G. W. M. Peters, J. G. P. Goossens and W. Bras

Synopsis: Recent developments on the experimental infrastructure and the acquisition of new detectors on the small/wide-angle X-ray scattering (SAXS/WAXS) Dutch-Belgian beamline BM26B at the ESRF offer novel and promising possibilities for synchrotron X-ray experiments in the field of polymer crystallization under processing-relevant conditions.

Online 15 November 2013


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J. Appl. Cryst. (2013). 46, 1690-1698  [ doi:10.1107/S0021889813027064 ]

Small-angle X-ray scattering and light scattering study of hybrid nanoparticles composed of thermoresponsive triblock copolymer F127 and thermoresponsive statistical polyoxazolines with hydrophobic moieties

A. Bogomolova, M. Hruby, J. Panek, M. Rabyk, S. Turner, S. Bals, M. Steinhart, A. Zhigunov, O. Sedlacek, P. Stepanek and S. K. Filippov

Synopsis: Small-angle X-ray scattering and light scattering studies of mixed micelles of thermoresponsive triblock copolymer F127 and thermoresponsive statistical polyoxazolines are described.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1699-1704  [ doi:10.1107/S0021889813025788 ]

Kookaburra: the ultra-small-angle neutron scattering instrument at OPAL

C. Rehm, A. Brûlé, A. K. Freund and S. J. Kennedy

Synopsis: This article describes the concept, layout and expected performance of the new Bonse-Hart ultra-small-angle neutron scattering instrument Kookaburra at the ANSTO OPAL facility.

Online 26 October 2013


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J. Appl. Cryst. (2013). 46, 1705-1710  [ doi:10.1107/S002188981302579X ]

Longitudinal pore alignment in anodic alumina films grown on polycrystalline metal substrates

I. V. Roslyakov, A. A. Eliseev, E. V. Yakovenko, A. V. Zabelin and K. S. Napolskii

Synopsis: Small-angle X-ray diffraction mapping shows a strong correlation between the longitudinal pore alignment within an anodic alumina film and the grain structure of an aluminium substrate.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1711-1721  [ doi:10.1107/S0021889813026836 ]

Co nanocrystals in amorphous multilayers - a structure study

S. Bernstorff, V. Holý, J. Endres, V. Vales, J. Sobota, Z. Siketic, I. Bogdanovic-Radovic, M. Buljan and G. Drazic

Synopsis: Periodic Co/SiO2 multilayers deposited by magnetron sputtering were investigated by grazing-incidence small-angle X-ray scattering, X-ray diffraction and the time-of-flight elastic recoil detection analysis method. During the deposition, Co nanoparticles are created and order spontaneously, forming a three-dimensional periodic array.

Online 15 November 2013


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J. Appl. Cryst. (2013). 46, 1722-1728  [ doi:10.1107/S0021889813022814 ]

Convergence of the hyperspherical harmonic expansion for crystallographic texture

J. K. Mason and O. K. Johnson

Synopsis: A modification to the expansion of an orientation distribution function over the symmetric hyperspherical harmonics is proposed, to remove the ringing artifacts and regions of negative probability density resulting from truncation error.

Online 11 October 2013


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J. Appl. Cryst. (2013). 46, 1729-1733  [ doi:10.1107/S0021889813024059 ]

Combined neutron reflectometry and rheology

M. Wolff, P. Kuhns, G. Liesche, J. F. Ankner, J. F. Browning and P. Gutfreund

Synopsis: Neutron reflectometry is combined with rheology in order to reveal the near surface structure of liquids and polymers under well defined deformation.

Online 26 October 2013


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J. Appl. Cryst. (2013). 46, 1734-1740  [ doi:10.1107/S0021889813022553 ]

First laboratory X-ray diffraction contrast tomography for grain mapping of polycrystals

A. King, P. Reischig, J. Adrien and W. Ludwig

Synopsis: The first results of nondestructive three-dimensional grain mapping in polycrystals using diffraction contrast from a laboratory X-ray source are presented and the method described.

Online 11 October 2013


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J. Appl. Cryst. (2013). 46, 1741-1748  [ doi:10.1107/S0021889813023698 ]

Orientation domains in the intermediate product Na3TiOF5 during the synthesis of anatase TiO2 nanosheets with exposed reactive {001} facets

Y. Xiong, S. Jia, J. Wang, S. Peng, L. Lu, H. Zheng and Z. Jia

Synopsis: With a combination of transmission electron microscopy and group theory analysis, this article presents a systematic structural investigation of possible monoclinic domain variants in Na3TiOF5, which are induced by a ferroelastic phase transition from a high-temperature cubic phase to a low-temperature monoclinic phase.

Online 11 October 2013


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J. Appl. Cryst. (2013). 46, 1749-1754  [ doi:10.1107/S002188981302414X ]

Obtaining the structure factors for an epitaxial film using Cu X-ray radiation

P. Wadley, A. Crespi, J. Gázquez, M. A. Roldán, P. García, V. Novak, R. Campion, T. Jungwirth, C. Rinaldi, X. Martí, V. Holy, C. Frontera and J. Rius

Synopsis: An experimental methodology for obtaining a large set of structure factor moduli in thin films using laboratory X-ray equipment (Cu K[alpha] radiation) has been developed. Using this methodology, the structure of a CuMnAs thin film has been solved and refined without prior knowledge of the film structure.

Online 11 October 2013


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J. Appl. Cryst. (2013). 46, 1755-1770  [ doi:10.1107/S0021889813023728 ]

The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium

D. L. Roach, D. K. Ross, J. D. Gale and J. W. Taylor

Synopsis: Presented here is a method by which Q-dependent dispersive dynamics may be measured (and used to generate a lattice dynamical model) for polycrystalline samples. This method is analogous to the measurement of dispersion curves for single-crystal samples.

Online 26 October 2013


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J. Appl. Cryst. (2013). 46, 1771-1780  [ doi:10.1107/S002188981302517X ]

Relationship between the locations of activated dislocations and the cooling flux direction in monocrystalline-like silicon grown in the [001] and [111] directions

B. Gao and K. Kakimoto

Synopsis: By observing the distribution of dislocations in single-crystal silicon grown with different cooling flux directions, it is possible to obtain the relationship between cooling flux direction and activation characteristics of slip systems. This can provide theoretical support for reducing dislocations in the part of the crystal where dislocations can cause the most damage, by intentionally controlling the flux direction during the crystal growth process.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1781-1795  [ doi:10.1107/S0021889813025843 ]

HipGISAXS: a high-performance computing code for simulating grazing-incidence X-ray scattering data

S. T. Chourou, A. Sarje, X. S. Li, E. R. Chan and A. Hexemer

Synopsis: A new massively parallel code for simulation of a grazing-incidence X-ray scattering experiment has been developed. The sample modeling flexibility enables users to simulate scattering patterns for a wide variety of nanostructures and morphologies.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1796-1804  [ doi:10.1107/S0021889813026046 ]

Lattice strain distribution resolved by X-ray Bragg-surface diffraction in an Si matrix distorted by embedded FeSi2 nanoparticles

R. Lang, A. S. de Menezes, A. O. dos Santos, S. Reboh, E. A. Meneses, L. Amaral and L. Cardoso

Synopsis: The elastic strain distribution in an Si lattice distorted by embedded spherical- and plate-shaped nanoparticles was resolved by synchrotron X-ray multiple diffraction as a function of the incident beam energy. Mappings of the (111) Bragg-surface diffraction peak profile have revealed a striking anisotropic effect, predominantly induced by oriented plate-like nanoparticles.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1805-1816  [ doi:10.1107/S0021889813026307 ]

Can Laue microdiffraction be used to solve and refine complex inorganic structures?

C. Dejoie, L. B. McCusker, C. Baerlocher, M. Kunz and N. Tamura

Synopsis: The feasibility of exploiting the features of Laue microdiffraction to characterize the structures of inorganic materials by using data collected on several randomly oriented stationary microcrystals is demonstrated.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1817-1822  [ doi:10.1107/S0021889813026216 ]

Ordered and twinned structure in hexagonal-based potassium tungsten bronze nanosheets

S. Jia, H. Sang, W. Zhang, H. Zhang, H. Zheng, L. Liao and J. Wang

Synopsis: Hexagonal-based potassium tungsten bronze (KxWO3) nanosheets, which exhibited an ordered monoclinic superstructure, were successfully synthesized via a simple heating method. Three 120° twinning variants were present in the ordered monoclinic phase, and the coexistence of three monoclinic variants was verified by a combined X-ray diffraction and transmission electron microscopy examination.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1823-1833  [ doi:10.1107/S0021889813027751 ]

Fibrinogen species as resolved by HPLC-SAXS data processing within the UltraScan Solution Modeler (US-SOMO) enhanced SAS module

E. Brookes, J. Pérez, B. Cardinali, A. Profumo, P. Vachette and M. Rocco

Synopsis: The usefulness of a new high-performance liquid chromatography/small-angle X-ray scattering (HPLC-SAXS) data analysis module within the multi-resolution modeling suite US-SOMO is illustrated with size-exclusion small-angle X-ray scattering (SE-SAXS) data of a crude bovine serum albumin sample. The module is then applied to the SE-SAXS study of a human plasma fibrinogen high-molecular-weight fraction presenting severe aggregation problems and a split non-symmetrical main elution peak probably resulting from in-column degradation.

Online 15 November 2013


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J. Appl. Cryst. (2013). 46, 1834-1841  [ doi:10.1107/S0021889813027726 ]

Symmetry groups of Moroccan geometric woodwork patterns

Y. Aboufadil, A. Thalal and M. A. E. I. Raghni

Synopsis: Only five plane groups of symmetry are present in Moroccan geometric woodwork patterns. In this article, a method is presented to generate all 17 plane symmetry groups; the patterns are built in harmony with artistic rules and have been validated by renowned master craftsmen in terms of both construction and aesthetics.

Online 15 November 2013


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J. Appl. Cryst. (2013). 46, 1842-1853  [ doi:10.1107/S0021889813027453 ]

Fast pole figure acquisition using area detectors at the DiffAbs beamline - Synchrotron SOLEIL

C. Mocuta, M.-I. Richard, J. Fouet, S. Stanescu, A. Barbier, C. Guichet, O. Thomas, S. Hustache, A. V. Zozulya and D. Thiaudière

Synopsis: An optimized experimental approach for measuring pole figures at the DiffAbs beamline (Synchrotron SOLEIL) is described. An X-ray pixel area detector and synchrotron radiation are used to access complete pole figures (with tunable angular resolution) in time intervals as short as one minute.

Online 15 November 2013


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J. Appl. Cryst. (2013). 46, 1854-1862  [ doi:10.1107/S0021889813025065 ]

Effect of Mg doping on the growth aspects, crystalline perfection, and optical and thermal properties of congruent LiNbO3 single crystals

B. Riscob, I. Bhaumik, S. Ganesamoorthy, R. Bhatt, N. Vijayan, A. K. Karnal, M. A. Wahab and G. Bhagavannarayana

Synopsis: Single crystals of Mg-doped lithium niobate with diffrent dopant concentrations were grown using a automatic diameter controlled crystal puller. Crack formation at the higher dopant concentration (6 mol%) was observed, although a good-quality crystal could be grown at the same concentration with a change in the pulling rate; this result is related to the thermal conductivity of the material. An investigation of the crystalline perfection and optical properties and a thermal analysis were carried out, in consideration of potential usage for device fabrication.

Online 26 October 2013


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J. Appl. Cryst. (2013). 46, 1863-1873  [ doi:10.1107/S0021889813027714 ]

Three-dimensional rotation electron diffraction: software RED for automated data collection and data processing

W. Wan, J. Sun, J. Su, S. Hovmöller and X. Zou

Synopsis: Implementation of the RED software package for automated collection and processing of rotation electron diffraction data is described.

Online 15 November 2013


short communications


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J. Appl. Cryst. (2013). 46, 1874-1876  [ doi:10.1107/S0021889813025363 ]

Heterogeneity in iron-doped titania flower-like nanocrystalline aggregates: detection of brookite and anatase/rutile size-strain modeling

A. Kremenovic, M. Grujic Brojcin, A.-M. Welsch and P. Colomban

Synopsis: Detailed investigations of Raman spectra and X-ray powder diffraction patterns of rutile-rich and anatase/brookite-poor flower-like nanocrystalline aggregates of Fe-doped TiO2 shed new light with regard to its microstructure and heterogeneity.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1877-1879  [ doi:10.1107/S0021889813027738 ]

Fast quantitative analysis of strong uniaxial texture using a March-Dollase approach

E. Zolotoyabko

Synopsis: Interrelations between the degree of uniaxial preferred orientation and the intensities and widths of selected X-ray diffraction peaks are analyzed within the March-Dollase approach.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1880-1883  [ doi:10.1107/S0021889813027088 ]

Performance of polycapillary X-ray optics for confocal energy-dispersive small-angle X-ray scattering

T. Sun, S. Peng, Z. Liu, W. Sun, Y. Ma and X. Ding

Synopsis: The performance of confocal energy-dispersive small-angle X-ray scattering based on polycapillary optics is presented. This confocal small-angle X-ray scattering technology could be used to perform nondestructive and in situ analysis of samples such as milk powder in its packaging.

Online 7 November 2013


computer programs


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J. Appl. Cryst. (2013). 46, 1884-1888  [ doi:10.1107/S0021889813025387 ]

Incorporation of a hydration layer in the `dummy atom' ab initio structural modelling of biological macromolecules

A. Koutsioubas and J. Pérez

Synopsis: This article discusses the improvement of the ab initio restoration of biomacromolecular structure from small-angle X-ray scattering data, by consideration of an additional type of `dummy atom', representing the hydration layer. The described algorithm has been implemented in the program DENFERT.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1889-1893  [ doi:10.1107/S0021889813025727 ]

Small-angle scattering contrast calculator for protein and nucleic acid complexes in solution

K. L. Sarachan, J. E. Curtis and S. Krueger

Synopsis: The SASSIE Contrast Calculator is a new software tool designed to assist in planning small-angle neutron scattering experiments with contrast variation on protein and nucleic acid complexes.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1894-1898  [ doi:10.1107/S0021889813026022 ]

WillItFit: a framework for fitting of constrained models to small-angle scattering data

M. C. Pedersen, L. Arleth and K. Mortensen

Synopsis: A software framework for simultaneous analysis of several small-angle scattering data sets by a molecular constrained modeling approach is presented. Selected models are explained by examples. Considerations concerning the choice of computational methods and strategies are discussed, along with future plans for the software package.

Online 7 November 2013


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J. Appl. Cryst. (2013). 46, 1899-1902  [ doi:10.1107/S0021889813022863 ]

RieCalc: quantitative phase analysis of hydrating cement pastes

L. Valentini

Synopsis: This contribution illustrates the use of the MATLAB program RieCalc, which calculates rescaled phase fractions (including amorphous phases) and theoretical heat curves for a hydrating cement system having a number n of crystalline phases, by means of a simple graphical user interface, using Rietveld refined X-ray diffraction data as input.

Online 11 October 2013


laboratory notes


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J. Appl. Cryst. (2013). 46, 1903-1906  [ doi:10.1107/S0021889813027581 ]

Characterization of salt interferences in second-harmonic generation detection of protein crystals

R. G. Closser, E. J. Gualtieri, J. A. Newman and G. J. Simpson

Synopsis: The second-harmonic generation (SHG) and two-photon-excited ultraviolet fluorescence (TPE-UVF) activities of several precipitant salts used for protein crystallization were assessed as potential sources of false positives in macromolecular crystal screening. Results suggest that a relatively strong SHG signal together with weak or absent TPE-UVF can serve to discriminate between crystals formed from SHG-active salts versus proteins.

Online 15 November 2013


addenda and errata


 

[HTML version][PDF version]  [Open access]

J. Appl. Cryst. (2013). 46, 1907  [ doi:10.1107/S0021889813031087 ]

Analytical description of the scattering of cellulose nanocrystals in tracheid wood cells. Corrigendum

M. Ogurreck, H. C. Lichtenegger and M. Müller

Synopsis: Corrigendum to J. Appl. Cryst. (2010), 43, 256-263.

Online 15 November 2013


 

J. Appl. Cryst. (2013). 46, 1908-1913

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