Journal of Applied Crystallography

Volume 34, Part 4 (August 2001)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Diffuse scattering around a 200 Bragg peak from a Cu-Ti single crystal (the intensities are in ln scale, the plane is (001), with the [100] direction horizontal, and the Bragg peak is masked by the blue beam stop). Courtesy of O. Lyon, C. Servant & J. P. Simon [J. Appl. Cryst. (2000), 33, 928-937].

research papers


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[HTML version][PDF version][Supplementary Material]  [Open access]

J. Appl. Cryst. (2001). 34, 409-426  [ doi:10.1107/S0021889801007476 ]

Outcomes of the International Union of Crystallography Commission on Powder Diffraction Round Robin on Quantitative Phase Analysis: samples 1a to 1h

I. C. Madsen, N. V. Y. Scarlett, L. M. D. Cranswick and T. Lwin

Synopsis: The method, process and results of the IUCr-CPD round robin on quantitative phase analysis are summarized. Results are presented in the context of instrumental and analytical strategies applied by the participants.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 427-435  [ doi:10.1107/S0021889801005404 ]

New approach to stress analysis based on grazing-incidence X-ray diffraction

S. J. Skrzypek, A. Baczmanski, W. Ratuszek and E. Kusior

Synopsis: Grazing-incidence scattering geometry is applied to determine residual stresses at different depths below the sample surface. A new method of data treatment leads to reference-free stress measurements for anisotropic samples.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 436-441  [ doi:10.1107/S0021889801005428 ]

Modelling of line profile asymmetry caused by axial divergence in powder diffraction

O. Masson, R. Guinebretiere and A. Dauger

Synopsis: A procedure is presented for modelling the axial divergence aberration profile, taking into account all second-order and end effects of the diffractometer system. It is shown that relatively simple calculations, which could be introduced into Rietveld refinement programs, allow the instrument line profile to be modelled accurately at low and high scattering angles.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 442-453  [ doi:10.1107/S0021889801005635 ]

Rietveld texture analysis of Dabie Shan eclogite from TOF neutron diffraction spectra

H.-R. Wenk, L. Cont, Y. Xie, L. Lutterotti, L. Ratschbacher and J. Richardson

Synopsis: Orientation distributions of garnet and omphacite in eclogite from the ultra-high pressure Dabie Shan belt in east-central China were determined from time-of-flight neutron diffraction data with the Rietveld method and results are compared with EBSP measurements. Cubic garnet has a random orientation distribution, while monoclinic omphacite displays a sharp texture, with [001] parallel to the lineation direction.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 454-457  [ doi:10.1107/S0021889801007245 ]

Neutron Laue diffraction experiments on a large unit cell: concanavalin A complexed with methyl-[alpha]-D-glucopyranoside

A. J. Kalb (Gilboa), D. A. A. Myles, J. Habash, J. Raftery and J. R. Helliwell

Synopsis: The molecular-weight and unit-cell capabilities of neutron protein crystallography are tested via the example of cubic concanavalin A. Analyses of neutron quasi-Laue data from this crystal suggest improvements to the apparatus options for data collection.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 458-464  [ doi:10.1107/S0021889801007877 ]

Geometrical equatorial aberrations in a Bragg-Brentano powder diffractometer with a linear position-sensitive detector

J. Slowik and A. Zieba

Synopsis: The analytical formalism describing the diffraction peak intensity profile I(y), the shift of the centre of gravity <y> and the profile variation W is developed for Bragg-Brentano powder diffractometers working with linear position-sensitive detectors.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 465-472  [ doi:10.1107/S0021889801007889 ]

Structural and morphological investigation of amorphous hydrogenated silicon carbide

R. J. Prado, M. C. A. Fantini, I. Pereyra, G. Y. Odo and C. M. Lepienski

Synopsis: The conditions required to achieve stoichiometric and homogeneous amorphous hydrogenated silicon carbide thin films deposited by plasma enhanced chemical vapor deposition are described.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 473-479  [ doi:10.1107/S0021889801008330 ]

Cross-sectional texture of carbon fibres analysed by scanning microbeam X-ray diffraction

O. Paris, D. Loidl, M. Müller, H. Lichtenegger and H. Peterlik

Synopsis: The new technique of scanning microbeam X-ray diffraction is used to obtain information about the cross-sectional crystallographic texture of single carbon fibres. Modelling of the diffraction data allows a quantitative description of the radial folded texture in a mesophase pitch-based fibre.

Online 22 July 2001


 

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J. Appl. Cryst. (2001). 34, 480-483  [ doi:10.1107/S0021889801008470 ]

On planarity and similarity restraints

E. Blanc and W. Paciorek

Synopsis: Formulae are given for the planarity and similarity restraints' target functions and their first and second derivatives with respect to the atomic coordinates.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 484-492  [ doi:10.1107/S0021889801008809 ]

Determination of displacements from nanoprecipitates in a Cu-Ni-Fe single crystal using anomalous small-angle and large-angle X-ray scattering

O. Lyon, I. Guillon and C. Servant

Synopsis: Single crystals of Cu-41.5 at.% Ni-16 at.% Fe have been studied by small-angle and large-angle X-ray scattering in order to determine the displacements induced by the disc-like precipitates formed during decomposition. The SAXS patterns gave information on the size and the organization of the precipitates, while the scattering near Bragg peaks allows a determination of the distortions of the lattice created by these precipitates.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 493-495  [ doi:10.1107/S0021889801009426 ]

Correction for thermal diffuse scattering in single-crystal time-of-flight neutron diffraction: first applications

W. Jauch and J. Peters

Synopsis: The thermal diffuse scattering (TDS) correction developed by Popa & Willis [Acta Cryst. (1997), A53, 537-545] for single-crystal pulsed neutron diffraction is examined via a series of experimental data sets collected at the spallation neutron source IPNS and by comparison with benchmark gamma-ray data. In all examples that have been considered, application of the TDS correction led to appreciable changes in the thermal parameters and has increased the information content of the data at hand by enabling recognition of the achieved degree of accuracy from the pattern of comparative results.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 496-503  [ doi:10.1107/S0021889801006082 ]

Extraction of domain structure information from small-angle scattering patterns of bulk materials

N. Stribeck

Synopsis: Clear multi-dimensional chord distributions from nanocomposites can be computed by application of spatial frequency filters to small-angle scattering patterns.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 504-509  [ doi:10.1107/S0021889801006409 ]

Sagittal focusing of high-energy synchrotron X-rays with asymmetric Laue crystals. I. Theoretical considerations

Z. Zhong, C. C. Kao, D. P. Siddons and J. B. Hastings

Synopsis: The ability of asymmetric Laue crystals to focus high-energy X-rays sagittally is demonstrated. The anticlastic bending of a Laue crystal facilitates the use of inverse-Cauchois geometry in the meridional plane.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 510-518  [ doi:10.1107/S0021889801006951 ]

Modelling of small-angle X-ray scattering data using Hermite polynomials

A. K. Swain, J. K. Parida, D. K. Bisoyi, S. Mazumder and A. K. Mohanty

Synopsis: A new algorithm, called the term selection algorithm (TSA), is derived to treat small-angle scattering data by fitting models to the scattering intensity using weighted Hermite polynomials.

Online 22 July 2001


computer programs


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J. Appl. Cryst. (2001). 34, 519-522  [ doi:10.1107/S0021889801005416 ]

The SAXS/WAXS software system of the DUBBLE CRG beamline at the ESRF

E. Homan, M. Konijnenburg, C. Ferrero, R. E. Ghosh, I. P. Dolbnya and W. Bras

Synopsis: Integration of control and data reduction for simultaneous small- and wide-angle X-ray scattering (SAXS and WAXS) measurements allows the very high rates of incoming data to be handled. Reduced results are available directly to the users, with a choice of a number of standard formats for further analysis.

Online 22 July 2001


 

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J. Appl. Cryst. (2001). 34, 523-526  [ doi:10.1107/S0021889801005672 ]

SIR2000-N, a program for large and small crystal structures

M. C. Burla, M. Camalli, B. Carrozzini, G. L. Cascarano, C. Giacovazzo, G. Polidori and R. Spagna

Synopsis: The phasing procedure of SIR2000 has been modified to improve efficiency and offer a wider applicability range.

Online 22 July 2001


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J. Appl. Cryst. (2001). 34, 527-532  [ doi:10.1107/S0021889801006100 ]

MASSHA - a graphics system for rigid-body modelling of macromolecular complexes against solution scattering data

P. V. Konarev, M. V. Petoukhov and D. I. Svergun

Synopsis: A program, MASSHA, for three-dimensional rendering and rigid-body refinement is presented. The program allows display and manipulation of high-resolution atomic structures and low-resolution models, represented as smooth envelopes or ensembles of beads.

Online 22 July 2001


laboratory notes


 

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J. Appl. Cryst. (2001). 34, 533-534  [ doi:10.1107/S0021889801006446 ]

pH, conductivity and long-term stability in the Crystal Screen solutions

J. T. Bukrinsky and J.-C.N. Poulsen

Synopsis: The pH and conductivity of each of the 50 solutions in each of two lots of the Crystal Screen kit have been measured before and after incubation in a sealed chamber for six weeks. The results indicate that the measured pH of the solutions in the Crystal Screen is reproducible between different kits but that the measured value is not always related to the buffer system.

Online 22 July 2001


computer program abstracts


 

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J. Appl. Cryst. (2001). 34, 535  [ doi:10.1107/S0021889801006094 ]

PowderV2: a suite of applications for powder X-ray diffraction calculations

N. Dragoe

Synopsis: PowderV2 is a suite of applications designed to ease the treatment of X-ray powder diffraction data. It is mainly dedicated to powder diffraction from sealed X-ray sources but has several facilities for the treatment of energy-dispersive X-ray data and constant-wavelength neutron diffraction data.

Online 22 July 2001


 

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J. Appl. Cryst. (2001). 34, 536  [ doi:10.1107/S0021889801009207 ]

PDFgetX: a program for obtaining the atomic pair distribution function from X-ray powder diffraction data

I.-K. Jeong, J. Thompson, Th. Proffen, A. M. P. Turner and S. J. L. Billinge

Synopsis: The program PDFgetX, for obtaining the PDF from X-ray powder diffraction data, is described.

Online 22 July 2001


crystallographers


 

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J. Appl. Cryst. (2001). 34, 537  [ doi:10.1107/S002188980100886X ]

M. A. Viswamitra

Online 22 July 2001


 

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J. Appl. Cryst. (2001). 34, 537  [ doi:10.1107/S0021889801011487 ]

European Crystallography Prize

Online 22 July 2001


new commercial products


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J. Appl. Cryst. (2001). 34, 538  [ doi:10.1107/S0021889801011499 ]

Philips Analytical X'Celerator

Online 22 July 2001


 

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J. Appl. Cryst. (2001). 34, 538  [ doi:10.1107/S0021889801011578 ]

Free ORTEC application note: dealing with dead-time distortion in a time digitizer

Online 22 July 2001


 

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J. Appl. Cryst. (2001). 34, 538  [ doi:10.1107/S0021889801011608 ]

Free ORTEC application note: how histogramming and counting statistics affect peak-position precision

Online 22 July 2001


 

J. Appl. Cryst. (2001). 34, 539-540

forthcoming meetings and short courses


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