Journal of Applied Crystallography

Volume 39, Part 5 (October 2006)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Curvature mapping onto a surface drawn using the program Curvis. Courtesy of S. Piotto & R. Nesper [J. Appl. Cryst. (2005), 38, 223-227].

research papers


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J. Appl. Cryst. (2006). 39, 633-646  [ doi:10.1107/S0021889806023417 ]

A method for the non-destructive analysis of gradients of mechanical stresses by X-ray diffraction measurements at fixed penetration/information depths

A. Kumar, U. Welzel and E. J. Mittemeijer

Synopsis: A rigorous measurement strategy for (X-ray) diffraction stress measurements at fixed penetration/information depths has been developed. Thereby errors caused by lack of penetration-depth control in traditional (X-ray) diffraction (sin2[psi]) measurements have been annulled.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 647-651  [ doi:10.1107/S0021889806025672 ]

Small-angle X-ray scattering measurements of helium-bubble formation in borosilicate glass

A. Y. Terekhov, B. J. Heuser, M. A. Okuniewski, R. S. Averback, S. Seifert and P. R. Jemian

Synopsis: He+ implantation at doses from 9 × 1013 to 2.8 × 1016 ions cm-2, corresponding to a local concentration range of 40 to 11200 atomic parts per million (a.p.p.m.) averaged over the implantation depth of ~1 µm, was used to study helium-bubble formation in borosilicate glass. The fitting of the scattering data yielded helium-bubble radii and helium-bubble volume fractions that vary from 5 to 15 Å and from 10-3 to 10-1, respectively, as the dose increased.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 652-655  [ doi:10.1107/S0021889806025696 ]

A new approach to wide-angle dynamical X-ray diffraction by deformed crystals

S. G. Podorov, N. N. Faleev, K. M. Pavlov, D. M. Paganin, S. A. Stepanov and E. Förster

Synopsis: A new approach is proposed for X-ray dynamical diffraction theory in distorted crystals. The theory allows one to perform dynamical diffraction simulations between Bragg peaks for non-ideal crystals, using a simple approach of two distorted waves.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 656-660  [ doi:10.1107/S0021889806028871 ]

Tailoring the structure of hybrid organic inorganic nanomaterials built on tetra- and polyfunctional alco-oxo-titanium clusters in polystyrene

S. Trabelsi, G. Fornasieri, L. Rozes, A. Janke, A. Mensch, C. Sanchez and M. Stamm

Synopsis: Functional titanium oxo-clusters Ti16O16(OEt)32-x(OPhCH=CH2)x with different numbers of styrenic groups, where x = 4 (tetra) and x = 16 (poly), have been synthesized and copolymerized with styrene. The influence of the number of functional groups borne by the oxo clusters on the structure of the resulting hybrid nanomaterials has been investigated by a combination of small-angle X-ray scattering, transmission electron microscopy and energy-filtering transmission electron microscopy

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 661-670  [ doi:10.1107/S002188980602766X ]

Inferring orientation distributions in anisotropic powders of nano-layered crystallites from a single two-dimensional WAXS image

Y. Méheust, K. D. Knudsen and J. O. Fossum

Synopsis: A method to determine the orientation distribution probability function of a population of nano-stacks from the dependence of a given diffraction peak's amplitude on the azimuthal angle is proposed. It is applied to two different types of orientational order observed in systems of sodium fluorohectorite clay particles.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 671-675  [ doi:10.1107/S0021889806029591 ]

ELLSTAT: shape modeling for solution small-angle scattering of proteins and protein complexes with automated statistical characterization

W. T. Heller

Synopsis: A method for producing models from related sets of small-angle scattering data is presented that uses statistical methods to characterize the structural variability and interdependence between structural parameters.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 676-682  [ doi:10.1107/S0021889806032407 ]

Analysis of polydisperse bubbles in the aluminium-hydrogen system using a size-dependent contrast

M. Paskevicius and C. E. Buckley

Synopsis: A volume-fraction size distribution of hydrogen bubbles in aluminium was obtained from small-angle scattering data. The distribution was then adjusted using a size-dependent contrast to provide a more accurate description of the physical system.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 683-696  [ doi:10.1107/S002188980601987X ]

Compositional depth profiling of polycrystalline thin films by grazing-incidence X-ray diffraction

I. M. Kötschau and H. W. Schock

Synopsis: A novel pattern-matching method for compositional depth profiling of polycrystalline thin films using grazing-incidence X-ray diffraction is proposed. As an example, the Cu and S gradients in a Cu(In,Ga)(S,Se)2 thin film are accurately refined.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 697-713  [ doi:10.1107/S002188980602468X ]

A novel optimization-based pole-figure inversion method: comparison with WIMV and maximum entropy methods

J. V. Bernier, M. P. Miller and D. E. Boyce

Synopsis: An optimization-based pole-figure inversion method is presented that utilizes the orientation distribution function gradient for conditional control of the solution. The novel pole-figure inversion method, coined the hybrid {\\cal H}^1-seminorm minimization, is empirically shown to be versatile, general and robust in the presence of simulated experimental errors.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 714-722  [ doi:10.1107/S0021889806025921 ]

SXD - the single-crystal diffractometer at the ISIS spallation neutron source

D. A. Keen, M. J. Gutmann and C. C. Wilson

Synopsis: SXD, the single-crystal diffractometer at the ISIS spallation neutron source, CCLRC Rutherford Appleton Laboratory, is described.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 723-727  [ doi:10.1107/S0021889806027488 ]

Determination of microstructure and twinning relationship between martensitic variants in 53 at.%Ni-25 at.%Mn-22 at.%Ga ferromagnetic shape memory alloy

D. Y. Cong, Y. D. Zhang, Y. D. Wang, C. Esling, X. Zhao and L. Zuo

Synopsis: The microstructure and twinning relationship between the martensitic variants in a newly developed Ni-Mn-Ga ferromagnetic shape memory alloy with non-modulated structure were experimentally investigated by high-resolution electron backscatter diffraction with a field emission scanning electron microscope.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 728-734  [ doi:10.1107/S0021889806028548 ]

Use of Patterson-based methods automatically to determine the structures of heavy-atom-containing proteins with up to 6000 non-hydrogen atoms in the asymmetric unit

M. C. Burla, R. Caliandro, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori and D. Siliqi

Synopsis: The range of complexity for protein ab initio phasing is extended to more than 6000 non-hydrogen atoms in the asymmetric unit.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 735-738  [ doi:10.1107/S0021889806029748 ]

Location of Mn sites in ferromagnetic Ga1-xMnxAs studied by means of X-ray diffuse scattering holography

M. Kopecký, J. Kub, E. Busetto, A. Lausi, M. Cukr, V. Novák, K. Olejník, J. P. Wright and J. Fábry

Synopsis: A three-dimensional image of the local neighbourhood of Mn atoms in a Ga1-xMnxAs (x = 0.02) layer has been obtained by using X-ray diffuse scattering holography.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 739-744  [ doi:10.1107/S0021889806032109 ]

Chlorartinite, a volcanic exhalation product also found in industrial magnesia screed

K. Sugimoto, R. E. Dinnebier and T. Schlecht

Synopsis: The building units of the volcanic exhalation product chlorartinite consist of MgO6 octahedra forming 15-membered puckered rings which are interconnected by CO3 triangular moieties. The rings are stacked to form a honeycomb-like three-dimensional framework structure with large isolated channels, in which free chlorine atoms and disordered water molecules are located.

Online 12 September 2006


short communications


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J. Appl. Cryst. (2006). 39, 745-748  [ doi:10.1107/S0021889806026690 ]

Folding a two-dimensional powder diffraction image into a one-dimensional scan: a new procedure

A. Cervellino, C. Giannini, A. Guagliardi and M. Ladisa

Synopsis: The robustness of a method to fold a two-dimensional powder diffraction pattern into a one-dimensional scan is demonstrated, along with its capability of efficiently tagging the pixels in a two-dimensional readout system by matching the ideal geometry of the detector to the real beam-sample-detector frame.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 749-751  [ doi:10.1107/S0021889806031244 ]

Silver behenate as a calibration standard of grazing-incidence small-angle X-ray scattering

B. Lee, C.-T. Lo, S. Seifert and R. E. Winans

Synopsis: Grazing-incidence small-angle X-ray scattering patterns of a silver behenate composite film, which has a typical layered structure, are described.

Online 12 September 2006


computer programs


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J. Appl. Cryst. (2006). 39, 752-756  [ doi:10.1107/S0021889806025386 ]

WCEN: a computer program for initial processing of fiber diffraction patterns

W. Bian, H. Wang, I. McCullough and G. Stubbs

Synopsis: A computer program for initial analysis of fiber diffraction patterns is described.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 757-758  [ doi:10.1107/S0021889806026379 ]

SHADE web server for estimation of hydrogen anisotropic displacement parameters

A. Ø. Madsen

Synopsis: The SHADE web server accepts an input structural model in CIF format. By combining a rigid-body analysis with estimates of internal atomic displacements, it returns an estimate of anisotropic displacement parameters of H atoms in the structure.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 759-766  [ doi:10.1107/S0021889806029979 ]

XtalBase - a comprehensive data management system for macromolecular crystallography

W. Meining

Synopsis: The crystallography data management system XtalBase is described. XtalBase helps designing, preparing, documenting and evaluating crystallization experiments and is a versatile tool for storing data associated with a macromolecular structure analysis.

Online 12 September 2006


laboratory notes


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J. Appl. Cryst. (2006). 39, 767-770  [ doi:10.1107/S0021889806023144 ]

Energy spectrometer on a diffractometer using a charge-coupled device X-ray detector

H. Abe, H. Saitoh, H. Nakao, K. Ito and K. Ohshima

Synopsis: By the combination of energy spectroscopy and diffraction, using a wavelength-dispersive X-ray spectrometer mounted on a six-circle diffractometer and a CCD detector, simultaneous real-time data acquisition of both the momentum and the energy transfer was performed.

Online 12 September 2006


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J. Appl. Cryst. (2006). 39, 771-773  [ doi:10.1107/S0021889806024915 ]

The use of an acoustic levitator to follow crystallization in small droplets by energy-dispersive X-ray diffraction

J. Leiterer, W. Leitenberger, F. Emmerling, A. F. Thünemann and U. Panne

Synopsis: Crystallization from aqueous solution in a levitated droplet was observed by energy-dispersive X-ray diffraction using synchrotron radiation. It was found that crystallization during evaporation of the solvent can be easily followed in situ.

Online 12 September 2006


books received


 

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J. Appl. Cryst. (2006). 39, 774  [ doi:10.1107/S0021889806027373 ]

Opticeskie anomalii v kristallach

Online 12 September 2006


 

J. Appl. Cryst. (2006). 39, 775-776

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