Journal of Applied Crystallography

Volume 45, Part 1 (February 2012)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Example of a three-dimensional reciprocal-space map recorded from a sample of GaAs nanowires grown on GaAs. Courtesy of Schlepütz et al. [J. Appl. Cryst. (2011), 44, 73-83].

research papers


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J. Appl. Cryst. (2012). 45, 1-16  [ doi:10.1107/S002188981104338X ]

GEO-MIX-SELF calculations of the elastic properties of a textured graphite sample at different hydrostatic pressures

S. Matthies

Synopsis: A combination of self-consistent and geometric mean algorithms is applied to describe the pressure-dependent anisotropic elastic properties of a textured reactor graphite sample. The experimental sound velocities can reasonably be explained by a system of differently oriented extremely anisotropic flat grains, flat micropores (cracks) and spherical macropores with comparable volume fractions in the porous (~20%) sample.

Online 13 December 2011


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J. Appl. Cryst. (2012). 45, 17-21  [ doi:10.1107/S0021889811053088 ]

Identification of unexpected hydrides in Mg-20 wt% Dy alloy by high-brilliance synchrotron radiation

W. Gan, Y. Huang, L. Yang, K. U. Kainer, M. Jiang, H.-G. Brokmeier and N. Hort

Synopsis: High-brilliance synchrotron radiation was used to indentify an unexpected DyH2 precipitate in Mg-20 wt% Dy alloy. This precipitate can be formed at room temperature, and its formation mechanism was further clarified.

Online 22 December 2011


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J. Appl. Cryst. (2012). 45, 22-27  [ doi:10.1107/S0021889811055075 ]

Application of the ellipsoid modeling of the average shape of nanosized crystallites in powder diffraction

A. Katerinopoulou, T. Balic-Zunic and L. F. Lundegaard

Synopsis: An ellipsoidal formula for the correction of anisotropic broadening in X-ray powder diffraction on samples with nanosized crystals has been applied. Information about crystallite shapes and sizes provided by the method is verified by imaging techniques.

Online 14 January 2012


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J. Appl. Cryst. (2012). 45, 28-37  [ doi:10.1107/S0021889811044104 ]

Quantification of passivation layer growth in inert anodes for molten salt electrochemistry by in situ energy-dispersive diffraction

M. R. Rowles, M. J. Styles, I. C. Madsen, N. V. Y. Scarlett, K. McGregor, D. P. Riley, G. A. Snook, A. J. Urban, T. Connolley and C. Reinhard

Synopsis: The formation of rutile passivation layers on Magnéli-phase anodes in an operational titanium electrowinning cell was observed by energy-dispersive X-ray diffraction. Quantitative phase analysis of the energy-dispersive data was undertaken using a crystal-structure-based Rietveld refinement and layer thicknesses were calculated.

Online 13 December 2011


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J. Appl. Cryst. (2012). 45, 38-47  [ doi:10.1107/S0021889811049107 ]

Synchrotron X-ray diffraction experiments with a prototype hybrid pixel detector

C. Le Bourlot, P. Landois, S. Djaziri, P.-O. Renault, E. Le Bourhis, P. Goudeau, M. Pinault, M. Mayne-L'Hermite, B. Bacroix, D. Faurie, O. Castelnau, P. Launois and S. Rouzière

Synopsis: Corrections and image processing algorithms for data analysis with a prototype hybrid pixel detector are reported in the context of three different X-ray diffraction experiments with synchrotron radiation.

Online 13 December 2011


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J. Appl. Cryst. (2012). 45, 48-52  [ doi:10.1107/S0021889811053957 ]

High-pressure X-ray diffraction studies of potassium chlorate

M. Pravica, L. Bai and N. Bhattacharya

Synopsis: Two high-pressure X-ray diffraction studies were conducted on the important oxidizer potassium chlorate (KClO3) at 300 K. In the first study, the radiation-induced decomposition rate was observed to significantly diminish with pressure as the sample transformed from the monoclinic to the high-pressure rhombohedral phase, suggesting a phase-dependent decomposition rate, and in the second study, the equation of state was determined up to 14.3 GPa.

Online 22 December 2011


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J. Appl. Cryst. (2012). 45, 53-60  [ doi:10.1107/S0021889811048047 ]

Design and application of a microfluidic device for protein crystallization using an evaporation-based crystallization technique

Y. Yu, X. Wang, D. Oberthür, A. Meyer, M. Perbandt, L. Duan and Q. Kang

Synopsis: A new crystallization system is described, which makes it possible to use an evaporation-based microfluidic crystallization technique for protein crystallization. Using this method, crystal growth could be improved so that approximately 1 mm-sized lysozyme crystals were obtained more successfully than using standard methods.

Online 13 December 2011


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J. Appl. Cryst. (2012). 45, 61-70  [ doi:10.1107/S0021889811053234 ]

Dislocation density and Burgers vector population in fiber-textured Ni thin films determined by high-resolution X-ray line profile analysis

G. Csiszár, K. Pantleon, H. Alimadadi, G. Ribárik and T. Ungár

Synopsis: The method and software of extended convolutional multiple whole profile (eCMWP) line profile analysis is used to determine the substructure in different texture components in terms of dislocation densities, subgrain size and twin boundary densities in nanocrystalline Ni thin films with different fiber textures. The diffraction patterns are measured in a high-angular-resolution X-ray diffractometer with almost parallel beam geometry, where the specimens are stationarily oriented for the hkl peaks corresponding to the different texture components.

Online 14 January 2012


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J. Appl. Cryst. (2012). 45, 71-84  [ doi:10.1107/S0021889811049302 ]

Investigation of indirect structural and chemical parameters of GeSi nanoparticles in a silica matrix by combined synchrotron radiation techniques

A. Gasperini, A. Malachias, G. Fabbris, G. Kellermann, A. Gobbi, E. Avendaño and G. M. Azevedo

Synopsis: GeSi nanoparticles were characterized by grazing-incidence small-angle X-ray scattering, X-ray diffraction and extended X-ray absorption fine structure spectroscopy. Besides direct measurements, important indirect results only accessible by combining the results of the various techniques have been obtained.

Online 13 December 2011


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J. Appl. Cryst. (2012). 45, 85-92  [ doi:10.1107/S0021889811049132 ]

A two-dimensional waveguide beam for X-ray nanodiffraction

C. Krywka, H. Neubauer, M. Priebe, T. Salditt, J. Keckes, A. Buffet, S. V. Roth, R. Doehrmann and M. Mueller

Synopsis: A characterization of the X-ray beam generated from differently sized two-dimensional waveguides was performed, giving values for the beam geometry, the transmission efficiency and absolute fluxes. A first high-resolution nanodiffraction experiment using the beam out of a two-dimensionally confining waveguide was performed on a nanocrystalline TiN hard coating in order to reveal the local gradients across the blasted coating.

Online 13 December 2011


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J. Appl. Cryst. (2012). 45, 93-97  [ doi:10.1107/S0021889811048217 ]

Spatial distribution of the absorption factor for an infinite cylindrical sample used with a two-dimensional area detector

S. Sulyanov, A. Gogin and H. Boysen

Synopsis: A method and software to calculate the absorption factor for the infinite-cylinder transmission Debye-Scherrer geometry with two-dimensional area powder pattern registration are presented.

Online 13 December 2011


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J. Appl. Cryst. (2012). 45, 98-105  [ doi:10.1107/S0021889811054124 ]

Experimental studies of dispersive double reflections excited in cylindrically bent perfect-crystal slabs at a constant neutron wavelength

P. Mikula, M. Vrána, J. Saroun, V. Davydov, V. Em and B.-S. Seong

Synopsis: Multiple reflection effects in perfect crystals can be strongly enhanced by elastic bending. They can be used for high-resolution monochromatization.

Online 4 January 2012


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J. Appl. Cryst. (2012). 45, 106-112  [ doi:10.1107/S0021889812000398 ]

Reverse Monte Carlo refinements of nanoscale atomic correlations using powder and single-crystal diffraction data

V. Krayzman and I. Levin

Synopsis: Combined refinements of local atomic structure that involve simultaneous fitting of powder-averaged and single-crystal data were implemented as an extension to the publicly available RMCProfile software. The procedure was tested using simulated data generated for a realistic model of perovskite-like KNbO3, which exhibits strongly correlated Nb and O displacements.

Online 14 January 2012


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J. Appl. Cryst. (2012). 45, 113-118  [ doi:10.1107/S0021889812000076 ]

In situ lattice strain mapping during tensile loading using the neutron transmission and diffraction methods

K. Iwase, H. Sato, S. Harjo, T. Kamiyama, T. Ito, S. Takata, K. Aizawa and Y. Kiyanagi

Synopsis: Lattice strain was determined by neutron transmission and diffraction during tensile testing. The position dependence of the lattice strain was clearly observed by Bragg-edge transmission.

Online 14 January 2012


short communications


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J. Appl. Cryst. (2012). 45, 119-121  [ doi:10.1107/S002188981105206X ]

Contrast matching of an Si substrate with polymer films by anomalous dispersion at the Si K absorption edge

H. Okuda, K. Takeshita, S. Ochiai, Y. Kitajima, S. Sakurai and H. Ogawa

Synopsis: Anomalous dispersion at the Si K edge is used to control the refractive index of an Si substrate to match that of a polymer thin film on its surface. Diffuse scattering from the film/substrate interface disappears at a photon energy very close to the Si absorption edge.

Online 13 December 2011


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J. Appl. Cryst. (2012). 45, 122-123  [ doi:10.1107/S0021889811050370 ]

X-ray and neutron attenuation correction factors for spherical samples

A. Zeidler

Synopsis: A method is derived to calculate the attenuation correction factors for elastic or inelastic X-ray or neutron scattering experiments using a spherical sample that is fully or partially illuminated by an incident beam of rectangular cross-sectional area.

Online 13 December 2011


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J. Appl. Cryst. (2012). 45, 124-126  [ doi:10.1107/S0021889812000945 ]

The effect of gravity on the Debye-Scherrer ring in small-angle neutron scattering

D. F. R. Mildner and R. Cubitt

Synopsis: The resolution calculated for a Debye-Scherrer ring that includes the effect of gravity is compared with results from measurements taken on a sample of opal.

Online 14 January 2012


computer programs


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J. Appl. Cryst. (2012). 45, 127-129  [ doi:10.1107/S0021889811052356 ]

PDB-2-PB: a curated online protein block sequence database

V. Suresh, K. Ganesan and S. Parthasarathy

Synopsis: A curated online protein block sequence database, PDB-2-PB, with user-friendly sequence retrieval systems has been developed. The options available in PDB-2-PB are used to extract the protein block sequence of a chain along with its corresponding chain information and amino acid sequence.

Online 22 December 2011


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J. Appl. Cryst. (2012). 45, 130-134  [ doi:10.1107/S0021889811049582 ]

SP2: a computer program for plotting stereographic projection and exploring crystallographic orientation relationships

H. Liu and J. Liu

Synopsis: A computer program is reported for plotting stereographic projection and exploring crystallographic orientation relationships. It offers a user-friendly interface to fully control stereographic projections of an arbitrary pole centre for an arbitrary crystal structure and to illustrate composite stereographic projections.

Online 13 December 2011


laboratory notes


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J. Appl. Cryst. (2012). 45, 135-137  [ doi:10.1107/S0021889811048321 ]

Automatic sample changer for the analysis of powder samples on an X-ray single-crystal diffractometer equipped with an area detector

A. B. Rodriguez-Navarro, K. Kudlacz and M. Ortega-Huertas

Synopsis: A low-cost automatic sample changer for powder or polycrystalline samples is here described. The sample changer was designed so that it can be fitted into a Bruker SMART APEX X-ray single-crystal diffractometer, but it can be easily adapted to diffractometers from other makers.

Online 13 December 2011


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J. Appl. Cryst. (2012). 45, 138-140  [ doi:10.1107/S0021889811052654 ]

A manual low-cost protein-crystallization plate jig for in situ diffraction in the home laboratory

D. Hargreaves

Synopsis: A prototype jig to attach a protein crystallization plate to a standard X-ray goniometer has been designed and constructed. This allows a low-cost implementation of in situ diffraction using the available home-laboratory X-ray source.

Online 22 December 2011


addenda and errata


 

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J. Appl. Cryst. (2012). 45, 141  [ doi:10.1107/S0021889811055087 ]

A simplified invariant line analysis for face-centred cubic/body-centred cubic precipitation systems. Erratum

H. Liu, E. R. Waclawik and C. Luo

Synopsis: Errors in the paper by Liu, Waclawik & Luo [J. Appl. Cryst. (2010), 43, 448-454] are corrected.

Online 4 January 2012


international union of crystallography


 

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J. Appl. Cryst. (2012). 45, 142-147  [ doi:10.1107/S0021889811044621 ]

Notes for authors 2012

Online 4 January 2012


book reviews


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J. Appl. Cryst. (2012). 45, 148-149  [ doi:10.1107/S0021889811051429 ]

Concepts and Methods of 2D Infrared Spectroscopy

Online 4 January 2012


 

J. Appl. Cryst. (2012). 45, 150-156

forthcoming meetings and short courses


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