Journal of Applied Crystallography

Volume 32, Part 5 (October 1999)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Simulated diffraction pattern for a two-dimensionally disordered decasil (porous SiO2) calculated using a fast recursive algorithm. The plane is perpendicular to c with the reciprocal index l = 1; the error probability is 0.5 and the intensities are scaled to 25% of the highest value. Courtesy of Peter Daniels.

research papers


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J. Appl. Cryst. (1999). 32, 841-849  [ doi:10.1107/S0021889899004999 ]

Quantitative texture analysis of small domains with synchrotron radiation X-rays

F. Heidelbach, C. Riekel and H.-R. Wenk

Synopsis: A method of quantitative texture analysis of small domains of material is presented and illustrated with examples from metal wires, polymer fibres and bone material.

Online October 1999


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J. Appl. Cryst. (1999). 32, 850-853  [ doi:10.1107/S0021889899007396 ]

Correction of zero shift in powder diffraction patterns using the reflection-pair method

C. Dong, F. Wu and H. Chen

Synopsis: An equation is derived to calculate the 2[theta] zero shift in powder diffraction patterns based on the reflection-pair method. The equation can be used before indexing to diagnose and correct the 2[theta] zero shift.

Online October 1999


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J. Appl. Cryst. (1999). 32, 854-858  [ doi:10.1107/S0021889899005920 ]

Determination of polarity in noncentrosymmetric layer/substrate systems

D. C. Meyer, K. Richter, H.-G. Krane, W. Morgenroth and P. Paufler

Synopsis: Energy-dispersive anomalous X-ray scattering has been used to determine the polarity of an epitaxially grown (Ga,In)P layer on a (001) GaAs substrate as an example to show the applicability of this method as a routine procedure for non-centrosymmetric thin-film systems.

Online October 1999


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J. Appl. Cryst. (1999). 32, 859-863  [ doi:10.1107/S0021889899006238 ]

Localized destructive interference in X-ray specular reflectivity

J. Eymery

Synopsis: The superlattice features giving localized destructive interference in X-ray specular reflectivity are analysed with a simple kinematical model. This effect can be used to obtain energy filters at fixed incidence angle.

Online October 1999


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J. Appl. Cryst. (1999). 32, 864-870  [ doi:10.1107/S0021889899006615 ]

Combined method for ab initio structure solution from powder diffraction data

H. Putz, J. C. Schön and M. Jansen

Synopsis: A new direct-space method for ab initio solution of crystal structures from powder diffraction data by combined global optimization of pattern difference and potential energy is described.

Online October 1999


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J. Appl. Cryst. (1999). 32, 871-877  [ doi:10.1107/S0021889899007013 ]

Investigation of Bragg surface diffraction in semiconductors and epitaxic structures by reciprocal-space analysis

S. L. M. Morelhão and E. Abramof

Synopsis: Attenuation of the X-ray wavefield in GaAs and Si under Bragg surface diffraction and the existence of effective satellite peaks in multiple quantum wells are described.

Online October 1999


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J. Appl. Cryst. (1999). 32, 878-882  [ doi:10.1107/S0021889899005701 ]

Gamma-ray sensitivity and shielding of a neutron imaging plate

Y. K. Haga, S. Kumazawa and N. Niimura

Synopsis: When a neutron imaging plate is used as detector, the gamma-ray background cannot be ignored. The effects of gamma rays on a neutron imaging plate and how to shield the imaging plate are reported.

Online October 1999


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J. Appl. Cryst. (1999). 32, 883-891  [ doi:10.1107/S0021889899003829 ]

The influence of cylindrical geometry on X-ray stress tensor analysis. II. Applications

B. Dionnet, M. François, J. M. Sprauel and F. Nardou

Synopsis: The general scheme of X-ray stress analysis on cylindrical surfaces is simplified for many practical cases. This can be used to validate experimental conditions and apply corrections to take into account the effect of geometry.

Online October 1999


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J. Appl. Cryst. (1999). 32, 892-901  [ doi:10.1107/S0021889899005610 ]

Small-angle scattering intensity behaviours of cylindrical, spherical and planar lamellae

S. Ciccariello and R. Sobry

Synopsis: The small-angle scattering intensities of cylindrical and spherical lamellar grains are analytically determined.

Online October 1999


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J. Appl. Cryst. (1999). 32, 902-910  [ doi:10.1107/S0021889899006597 ]

The application of evolution strategies to disordered structures

K. Knorr and F. Mädler

Synopsis: Evolution strategies have been applied to explain the electron densities of orientationally and conformationally disordered structures and to refine disordered fragments. In connection with concepts from qualitative physics, the strategies were used to compute reorientation pathways and to model high-pressure behaviour in a virtual experiment.

Online October 1999


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J. Appl. Cryst. (1999). 32, 911-916  [ doi:10.1107/S0021889899006603 ]

Estimation of radial distribution functions in electron diffraction experiments: physical, mathematical and numerical aspects

H. Nörenberg, R. Säverin, U. Hoppe and G. Holzhüter

Synopsis: Calculations of the radial distribution function in a diffraction experiment by Fourier transform and by a maximum-entropy algorithm give similar results on data with little error margin. In this case the Fourier transform is numerically more robust than the maximum-entropy method.

Online October 1999


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J. Appl. Cryst. (1999). 32, 917-923  [ doi:10.1107/S0021889899006640 ]

Small-angle scattering from collections of interacting hard ellipsoids of revolution studied by Monte Carlo simulations and other methods of statistical thermodynamics

B. Sjöberg

Synopsis: Monte Carlo simulations are used to calculate the small-angle scattering, the nonideal part of the chemical potential and the compressibility factor for ellipsoids of revolution of varying concentrations and eccentricities. Comparisons are also made with results obtained from the literature.

Online October 1999


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J. Appl. Cryst. (1999). 32, 924-933  [ doi:10.1107/S0021889899006652 ]

Morphological and synchrotron X-ray microdiffraction studies of large columnar CVD diamond crystallites

A. R. Lang, A. P. W. Makepeace and J. E. Butler

Synopsis: Combined application of optical microscopy, goniometry, synchrotron X-ray microradiography, diffraction and topography identifies and spatially localizes imperfectly crystalline twinned regions in columnar growths in which the core volume is substantially unstrained and free of lattice defects.

Online October 1999


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J. Appl. Cryst. (1999). 32, 934-942  [ doi:10.1107/S0021889899007177 ]

Analysis of weighting schemes

R. Spagna and M. Camalli

Synopsis: Refinements of known structures using different weighting schemes produce differing results.

Online October 1999


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J. Appl. Cryst. (1999). 32, 943-950  [ doi:10.1107/S0021889899007347 ]

Angle calculations for a six-circle [kappa] diffractometer

G. Thorkildsen, R. H. Mathiesen and H. B. Larsen

Synopsis: A new procedure for angle calculations based on the intersections of conic surfaces is presented. It is applied to a six-circle [kappa] diffractometer.

Online October 1999


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J. Appl. Cryst. (1999). 32, 951-955  [ doi:10.1107/S0021889899007402 ]

The coherent electron microdiffraction of a single translation domain boundary in [beta]-Ni3Nb phase

H. Y. Pan, K. Du, Y. M. Wang, J. Zhu, S. Y. Li and H. Q. Ye

Synopsis: The microdiffraction from a single translation domain boundary (TDB) in [beta]-Ni3Nb was recorded using a Hitachi HF-2000 FEG TEM microscope. The diffraction splitting effect of a TDB is well explained by the kinematics and dynamics calculations.

Online October 1999


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J. Appl. Cryst. (1999). 32, 956-962  [ doi:10.1107/S0021889899008559 ]

Derivation of infinite-slit-smeared small-angle scattering from porous surface and porous mass fractals

P. J. McMahon and S. D. Moss

Synopsis: Simple derivations for infinite-slit-height-smeared SAXS from porous surface and mass fractals are presented, including an approximation for aggregated mass fractals.

Online October 1999


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J. Appl. Cryst. (1999). 32, 963-967  [ doi:10.1107/S0021889899007165 ]

Solving crystal structures from powder data. V. Located molecular fragment and powder-pattern decomposition

A. Altomare, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni and R. Rizzi

Synopsis: Prior information on a structural fragment is used to improve the efficiency of the powder-pattern decomposition.

Online October 1999


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J. Appl. Cryst. (1999). 32, 968-976  [ doi:10.1107/S0021889899008602 ]

Etude structurale par diffraction des RX et spectroscopie IR des hydrates 10 et 8.4 Å de kaolinite

S. Jemai, A. Ben Haj Amara, J. Ben Brahim and A. Plançon

Synopsis: An X-ray diffraction study of two hydrated kaolinites, characterized by 10 and 8.4 Å basal distances, is reported. The study is based on a comparison between the experimental and calculated profiles.

Online October 1999


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J. Appl. Cryst. (1999). 32, 977-981  [ doi:10.1107/S0021889899008870 ]

Subpicosecond X-ray diffraction study of laser-induced disorder dynamics above the damage threshold of organic solids

A. Rousse, C. Rischel, I. Uschmann, E. Förster, P. A. Albouy, J. P. Geindre, P. Audebert, J. C. Gauthier and A. Antonetti

Synopsis: Ultrafast atomic disordering in Langmuir-Blodgett (LB) films and TlAP crystals has been investigated by femtosecond time-resolved X-ray diffraction experiments using intense laser pulses.

Online October 1999


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J. Appl. Cryst. (1999). 32, 982-991  [ doi:10.1107/S0021889899008894 ]

Effect of sample transparency in powder diffractometry with Bragg-Brentano geometry as a convolution

T. Ida and K. Kimura

Synopsis: Mathematical formulae for the effect of sample transparency in powder diffractometry with Bragg-Brentano geometry are examined. The overall profile function given by triple convolution of the pseudo-Voigt function with the horizontal divergence, sample transparency and vertical divergence aberration functions reproduces the experimental peak profiles well.

Online October 1999


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J. Appl. Cryst. (1999). 32, 992-1002  [ doi:10.1107/S0021889899009334 ]

The contrast factors of dislocations in cubic crystals: the dislocation model of strain anisotropy in practice

T. Ungár, I. Dragomir, Á. Révész and A. Borbély

Synopsis: In the dislocation model of strain anisotropy, the contrast factors of dislocations play the most important role. In texture-free cubic polycrystals or powders, the contrast factors are a function of two parameters only, which are compiled for a wide range of elastic constants.

Online October 1999


cryocrystallography papers


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J. Appl. Cryst. (1999). 32, 1003-1005  [ doi:10.1107/S0021889899008584 ]

Cryocrystallography with oil - an old idea revived

A. Riboldi-Tunnicliffe and R. Hilgenfeld

Synopsis: A method is described that permits the cooling of protein crystals with paraffin oil instead of conventional cryoprotective agents.

Online October 1999


short communications


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J. Appl. Cryst. (1999). 32, 1006-1009  [ doi:10.1107/S0021889899006809 ]

An improved method for protein crystal density measurements

A. K. W. Leung, M. M. V. Park and D. W. Borhani

Synopsis: Simple methods for the preparation of organic solvent density gradients and the transfer of protein crystals into these gradients are described.

Online October 1999


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J. Appl. Cryst. (1999). 32, 1010-1011  [ doi:10.1107/S0021889899008109 ]

X-ray diffraction study of anisotropic thermal expansion in ZrMo2O8

R. Mittal, S. L. Chaplot, N. P. Lalla and R. K. Mishra

Synopsis: X-ray diffraction measurements of the trigonal phase of ZrMo2O8 from 80 to 925 K reveal highly anisotropic thermal expansion behaviour.

Online October 1999


computer programs


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J. Appl. Cryst. (1999). 32, 1012-1016  [ doi:10.1107/S0021889899006056 ]

XAct: a program for construction, automated setup and bookkeeping of crystallization experiments

D. E. Brodersen, L. B. Jenner, G. R. Andersen and J. Nyborg

Synopsis: A program for Microsoft Windows™ 95/98 is described that allows the use of a Gilson 222 autosampler (Gilson Inc., Wisconsin, USA) to set up many crystallization trials automatically.

Online October 1999


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J. Appl. Cryst. (1999). 32, 1017-1020  [ doi:10.1107/S0021889899006937 ]

MIMS: a program for measuring four-dimensional Fourier maps of incommensurate modulated structures

Y. Li, Z.-H. Wan and H.-F. Fan

Synopsis: The program MIMS (measuring incommensurate modulated structures) has been written for the determination of structural parameters of incommensurate one-dimensionally modulated structures by automatic search on four-dimensional Fourier maps.

Online October 1999


laboratory notes


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J. Appl. Cryst. (1999). 32, 1021-1023  [ doi:10.1107/S0021889899006044 ]

Facilitating preparation of gaskets for routine high-pressure diffraction studies

A. Katrusiak

Synopsis: A method of mounting sample crystals in high-pressure diamond-anvil cells, aimed at facilitating the procedure of preparation of gaskets, and a simple spark eroder for laboratory use are described.

Online October 1999


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J. Appl. Cryst. (1999). 32, 1024-1025  [ doi:10.1107/S0021889899008171 ]

Position-sensitive ionization chambers in the alignment of X-ray tubes and diffractometers

U. W. Arndt and M. P. Kyte

Synopsis: Compact split-plate ionization chambers are described for the alignment in two orthogonal planes of microfocus X-ray tubes to X-ray diffractometers or goniometers.

Online October 1999


computer program abstracts


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J. Appl. Cryst. (1999). 32, 1026-1027  [ doi:10.1107/S0021889899010602 ]

MSG (Molecular Scene Generator): a Web-based application for the visualization of macromolecular structures

J. G. Tate, J. Moreland and P. E. Bourne

Synopsis: MSG provides a simple Web-based input form as an interface to the Molscript program for rendering the structures of biological macromolecules in Protein Data Bank (PDB) format. Output consists of a VRML rendition of the molecule viewable in a web browser.

Online October 1999


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J. Appl. Cryst. (1999). 32, 1027-1028  [ doi:10.1107/S0021889899009140 ]

JSV1.07 - a Java structure viewer

S. Weber

Synopsis: A software package for visualizing various crystallographic aspects is presented.

Online October 1999


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J. Appl. Cryst. (1999). 32, 1028  [ doi:10.1107/S0021889899009152 ]

JMap3D - VRML isosurface generator

S. Weber

Synopsis: A Java program for rendering electron-density data as VRML isosurfaces is presented.

Online October 1999


software reviews


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J. Appl. Cryst. (1999). 32, 1028-1029  [ doi:10.1107/S0021889899011486 ]

DIAMOND - Visual Crystal Structure Information System

W. T. Pennington

Synopsis: DIAMOND, reviewed by W. T. Pennington.

Online October 1999


book reviews


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J. Appl. Cryst. (1999). 32, 1029  [ doi:10.1107/S0021889899005245 ]

Materials crystal chemistry

Online October 1999


new commercial products


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J. Appl. Cryst. (1999). 32, 1030  [ doi:10.1107/S002188989901167X ]

Oxford Cryosystems North America

Online October 1999


J. Appl. Cryst.. (1999). 32, 1031-1032

forthcoming meetings and short courses.


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