Journal of Applied Crystallography

Volume 31, Part 1 (February 1998)

Cover illustration Cover illustration: Powder diffraction pattern of LaB6 obtained using a 200 x 400 mm flat imaging plate mounted at an angle of 45 degrees with the incoming X-ray beam. Experimental conditions: lambda = 0.8884 angstroms, D0 = 104 mm, exposure time 60 s. Courtesy of Poul Norby.

international union of crystallography

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J. Appl. Cryst. (1998). 31, 1-6    [doi:10.1107/S002188989800226X]

Notes for Authors

research papers

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J. Appl. Cryst. (1998). 31, 7-9    [doi:10.1107/S0021889897006213]

Small-Angle X-ray Scattering Study of the Interfacial Characteristics Between [delta]' Phase and Matrix in Al-2.70 mass% Li Alloy

Z. G. Chai and C. F. Meng

Synopsis: Small-angle X-ray scattering (SAXS) has been used to study the [delta]' precipitation in an Al-2.70 mass% Li alloy aged at 463K for 8 and 30h. It is suggested that the dispersive interfacial layer exists between the [delta]' phase and the matrix.

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J. Appl. Cryst. (1998). 31, 10-15    [doi:10.1107/S0021889897006389]

Ab Initio Structure Solution and Rietveld Refinement of the High-Temperature K2MgWO2(PO4)2 Phase (T = 773 K) from X-ray Powder Diffraction Data

U. Peuchart, L. Bohatý and J. Schneider

Synopsis: K2MgWO2(PO4)2 (KMgWP) undergoes at least five reversible solid-state phase transitions/anomalies above room temperature. An ab initio structure determination was performed on the tetragonal high-temperature KMgWP phase at T = 773 K by Rietveld refinement of X-ray powder diffraction data. A brief comparison with KMgWP's triclinic room-temperature modification is given.

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J. Appl. Cryst. (1998). 31, 16-21    [doi:10.1107/S0021889897006419]

Effective Correction of Peak Asymmetry: Rietveld Refinement of High-Resolution Synchrotron Powder Data of Li1.8(Hf1.2Fe0.8)(PO4)3

M. A. G. Aranda, E. R. Losilla, A. Cabeza and S. Bruque

Synopsis: Several fits of asymmetric synchrotron, laboratory X-ray and neutron powder profiles are presented. An excellent Rietveld refinement with high-resolution synchrotron data, [lambda] [asymptotically equal to] 0.4Å, illustrates that asymmetry due to axial divergence can be corrected efficiently.

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J. Appl. Cryst. (1998). 31, 22-35    [doi:10.1107/S0021889897006730]

An Integration Routine Based on Profile Fitting with Optimized Fitting Area for the Evaluation of Weak and/or Overlapped Two-Dimensional Laue or Monochromatic Patterns

D. Bourgeois, D. Nurizzo, R. Kahn and C. Cambillau

Synopsis: A new program, PROW, is introduced, which allows accurate integration by profile fitting of weak and/or spatially overlapped two-dimensional Laue or monochromatic X-ray diffraction images. The accuracy of the integrated intensities is improved by optimization of the fitting area for each individual spot.

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J. Appl. Cryst. (1998). 31, 36-46    [doi:10.1107/S0021889897006778]

Multiresolution Analysis for the Restoration of Noisy X-ray Topographs

M. Pilard and Y. Epelboin

Synopsis: The principles of multiresolution analysis based on wavelet theory are reviewed. This technique is shown to be well adapted to the restoration of noisy X-ray images and is valid for all techniques involving image recording, including electron microscopy.

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J. Appl. Cryst. (1998). 31, 47-51    [doi:10.1107/S0021889897006961]

Analytical Expressions for the Transmission Factor and Peak Shift in Absorbing Cylindrical Specimens

T. M. Sabine, B. A. Hunter, W. R. Sabine and C. J. Ball

Synopsis: An absorption correction for cylindrical powder or single-crystal specimens, with absorption in the range 0 < [mu]R < 10, is presented.

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J. Appl. Cryst. (1998). 31, 52-59    [doi:10.1107/S0021889897008261]

Theory of the Peak Shift Anomaly due to Partial Burial of the Sampling Volume in Neutron Diffraction Residual Stress Measurements

X.-L. Wang, S. Spooner and C. R. Hubbard

Synopsis: A neutron optics theory has been developed to describe the scattering physics of the peak shift anomaly due to partial burial of the sampling volume in neutron diffraction residual stress measurements.

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J. Appl. Cryst. (1998). 31, 60-66    [doi:10.1107/S0021889897008807]

X-ray Bragg Diffraction in a Strong Acoustic Field

E. Zolotoyabko and I. Polikarpov

Synopsis: The surface acoustic wave effect on X-ray diffraction has been studied experimentally and theoretically for synchrotron applications.

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J. Appl. Cryst. (1998). 31, 67-73    [doi:10.1107/S0021889897009151]

The Low-Temperature Three-Dimensional Structures of the Second-Stage Caesium Graphitide

L. Duclaux, I. Rannou, M. Lelaurain and F. Béguin

Synopsis: Rotating-crystal monochromatic analysis of CsC24 ex. HOPG (highly oriented pyrolitic graphite) in the range 300-110 K has revealed the structural transitions of Cs atoms submitted to the periodic potential of graphite. The three-dimensional stacking of the graphitic host, and the commensurate and incommensurate modulated structures of Cs, were determined.

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J. Appl. Cryst. (1998). 31, 74-77    [doi:10.1107/S002188989700945X]

Solving Crystal Structures from Powder Data. IV. The Use of the Patterson Information for Estimating the |F|'s

A. Altomare, J. Foadi, C. Giacovazzo, A. G. G. Moliterni, M. C. Burla and G. Polidori

Synopsis: The expected positivity of the Patterson map is integrated with the Le Bail method to improve the decomposition of a powder diffraction pattern.

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J. Appl. Cryst. (1998). 31, 78-82    [doi:10.1107/S0021889897009631]

Quantitative Phase Analysis in Semicrystalline Materials Using the Rietveld Method

P. Riello, P. Canton and G. Fagherazzi

Synopsis: A simple method to perform quantitative analysis on semicrystalline materials using Rietveld refinement is proposed. The method requires knowledge of the chemical composition but it works without any internal standard.

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J. Appl. Cryst. (1998). 31, 83-90    [doi:10.1107/S002188989700664X]

MC DDF, a Computer Program for Generating Distance Distribution Functions from Model Particles using Monte Carlo Chord Sampling

G. K. Doherty and G. A. Poland

Synopsis: A computer program with an interface to a commercial three-dimensional (3D) modelling package is described. The program generates distance distribution functions from 3D molecular models using Monte Carlo distance distribution chord sampling, which avoids the problem of defining the size of the smallest structure of interest.

short communications

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J. Appl. Cryst. (1998). 31, 91-93    [doi:10.1107/S0021889897006717]

In-plane local arrangements of Ag atoms in the stage-2 intercalation compound Ag0.15TiS2

Y. Kuroiwa, T. Tamura and K.-I. Ohshima

Synopsis: In-plane local arrangements of Ag atoms in the stage-2 intercalation compound Ag0.15TiS2 were visualized by the Monte Carlo simulation technique with the use of two-dimensional short- range order parameters. Microregions of the 31/2 × 31/2 R30° in-plane ordered arrangement become more numerous with decreasing temperature, while the numbers of the other possible ordered arrangements do not depend on temperature.

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J. Appl. Cryst. (1998). 31, 94-97    [doi:10.1107/S0021889897008790]

Polarized X-ray absorption. Evidence of orientational dispersion in hornblende minerals

T. Lippmann, K. Fischer and A. Kirfel

Synopsis: Experimental evidence for orientational dispersion of an absorption tensor in the X-ray regime has been detected in two amphibole minerals.

computer programs

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J. Appl. Cryst. (1998). 31, 98-102    [doi:10.1107/S0021889897007796]

BLANC: the program suite for protein crystallography

A. A. Vagin, G. N. Murshudov and B. V. Strokopytov

Synopsis: BLANC is software for protein crystallography that can be used for macromolecular structure solution using various methods (MIR, MIRAS, SIR, MR etc.).

laboratory notes

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J. Appl. Cryst. (1998). 31, 103-105    [doi:10.1107/S0021889897008972]

An X-ray powder diffraction attachment for in situ studies of ion insertion processes in electrode materials

O. Bergström, T. Gustafsson and J. O. Thomas

Synopsis: The design of an X-ray powder diffractometer attachment is described. Some examples of its use with a lithium polymer battery are given.

fast communications

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J. Appl. Cryst. (1998). 31, 106-108    [doi:10.1107/S0021889897011813]

Visualization of inverted ferroelectric domains in LiNbO3 by X-ray topography

P. Rejmánková, J. Baruchel, P. Moretti, M. Arbore, M. Fejer and G. Foulon

Synopsis: A nondestructive method to visualize inverted foerroelectric domains in periodically poled LiNbO3 by X-ray topography is reported. It is shown that when an electric field is applied to the sample, a strong contrast revealing the inner structure of the domains can be observed, even in white-beam mode.

computer program abstracts

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J. Appl. Cryst. (1998). 31, 109    [doi:10.1107/S0021889897007085]

EQUIV: a program for the analysis of equivalent reflections from single-crystal data collection

M. Prencipe

Synopsis: The program gives information about the quality of data collection and provides more realistic standard deviations of structure factors, for high-symmetry systems.

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J. Appl. Cryst. (1998). 31, 109-110    [doi:10.1107/S0021889897007322]

XRDA3.1 - a program for X-ray diffraction analysis on a PC

S. Desgreniers and K. Lagarec

Synopsis: XRDA3.1 provides the necessary tools under the Windows graphical environment to carry out analysis of X-ray diffraction patterns.

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J. Appl. Cryst. (1998). 31, 110-111    [doi:10.1107/S0021889897008984]

CELLTR, HKLTR and COORDTR: transformations of cell data, Miller indices and atomic coordinates and their estimated standard deviations

I.-H. Suh, M.-R. Oh and K.-H. Kim

Synopsis: Three programs for the transformation of unit-cell data, Miller indices and atomic coordinates are presented

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J. Appl. Cryst. (1998). 31, 111    [doi:10.1107/S0021889897012569]

PROFVAL: functions to calculate powder-pattern peak profiles with axial-divergence asymmetry

L. W. Finger

Synopsis: Functions (in Fortran, Pascal and C) to calculate axial- divergence asymmetry are presented.

new commercial products

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J. Appl. Cryst. (1998). 31, 111-112    [doi:10.1107/S0021889898099026]

New Commercial Products

books received

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J. Appl. Cryst. (1998). 31, 112    [doi:10.1107/S0021889898099014]

Applied superconductivity 1997, (Institute of Physics Conference Series, No. 158, Vols. 1 & 2) edited by H. Rogalla and D. H. A. Blank

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