Journal of Applied Crystallography

Volume 34, Part 6 (December 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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J. Appl. Cryst. (2001). 34, 681-690  [ doi:10.1107/S0021889801011347 ]

A new method for analysing peak broadening caused by compositional fluctuation in X-ray diffraction measurements

K. Nakashima and Y. Kawaguchi

Synopsis: A new method for analysing X-ray peak broadening caused by compositional fluctuation is proposed. The method is useful for simple identification of X-ray peak broadening caused by compositional fluctuation for samples with various types of epitaxial layers.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 691-698  [ doi:10.1107/S0021889801011396 ]

Robust Rietveld refinement in the presence of impurity phases

W. I. F. David

Synopsis: A modified least-squares analysis is presented that allows reliable structural parameters to be extracted from a powder diffraction pattern even in the presence of a substantial unmodelled impurity contribution. The algorithm is developed within the context of Bayesian probability theory.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 699-703  [ doi:10.1107/S0021889801011700 ]

Planar faults in layered Bi-containing perovskites studied by X-ray diffraction line profile analysis

A. Boulle, C. Legrand, R. Guinebretière, J. P. Mercurio and A. Dauger

Synopsis: Profile fitting procedures associated with integral breadth studies and Fourier analysis are applied to the study of the complex Bi-containing layered perovskite SrBi2Nb2O9. Strong anisotropic line broadening is observed.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 704-709  [ doi:10.1107/S0021889801012729 ]

A random procedure for the decomposition of a powder pattern in EXPO

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

Synopsis: A new full-pattern decomposition procedure for powder data is described, aiming at improving the phasing process.

Online 17 November 2001


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[HTML version][PDF version][CIF][3d view][Structure Factors][Powder data files][Supplementary Material]  [Buy article online]

J. Appl. Cryst. (2001). 34, 710-714  [ doi:10.1107/S0021889801012857 ]

Salts of aromatic carboxylates: the crystal structures of nickel(II) and cobalt(II) 2,6-naphthalenedicarboxylate tetrahydrate

J. A. Kaduk and J. A. Hanko

Synopsis: The crystal structures of the isostructural [Ni(C12H6O4)(H2O)4] and [Co(C12H6O4)(H2O)4] have been determined using Monte Carlo simulated annealing techniques and laboratory X-ray powder diffraction data. The water-molecule hydrogen atoms were located by quantum chemical geometry optimization; molecular mechanics energy minimizations suggest that coordination and hydrogen-bonding interactions are most important in determining the crystal packing.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 715-721  [ doi:10.1107/S0021889801013759 ]

Measurement of subtle strain modifications in heterostructures by using X-ray mapping in reciprocal space

D. Shilo, E. Lakin and E. Zolotoyabko

Synopsis: The application of X-ray mapping in reciprocal space to the measurement of the subtle strain modifications in epitaxically grown structures as well as in implanted structures with unknown lattice mismatches is analysed. Special attention is paid to the reasons for the enhanced precision of this technique as compared with the diffraction profile measurements.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 722-729  [ doi:10.1107/S002188980101384X ]

Orthorhombic lattice deformation of CuAlBe shape-memory single crystals under cyclic strain

A. Tidu, A. Eberhardt, B. Bolle, F. Moreau and J.-J. Heizmann

Synopsis: X-ray diffraction experiments were carried out to prove that X-ray methods can be used to assess strain-induced fatigue in CuAlBe shape-memory alloys.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 730-736  [ doi:10.1107/S0021889801014091 ]

Direct determination of microstructural parameters from the X-ray diffraction profile of a crystal with stacking faults

E. Estevez-Rams, A. Penton-Madrigal, R. Lora-Serrano and J. Martinez-Garcia

Synopsis: The practical aspects of a recently deduced formalism for the direct solution of the powder diffraction pattern of a layer crystal are addressed. The solution when combined with a deconvolution procedure based on a series development can yield the correlation function between laterally displaced layers.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 737-743  [ doi:10.1107/S002188980101411X ]

The precision of diffraction peak location

P. J. Withers, M. R. Daymond and M. W. Johnson

Synopsis: A simple expression is presented for estimating the precision of diffraction peak location that can be achieved for a Gaussian diffraction peak with a flat background, in terms of the standard deviation, integrated intensity and peak height to background ratio. The efficacy of the expression is confirmed by simulation and by application to neutron diffraction peak profiles obtained at many facilities worldwide as part of a residual-strain determination round robin study.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 744-750  [ doi:10.1107/S0021889801014170 ]

Tracking: a method for structural characterization of grains in powders or polycrystals

E. M. Lauridsen, S. Schmidt, R. M. Suter and H. F. Poulsen

Synopsis: A method is presented for fast and non-destructive characterization of individual grains inside bulk materials with respect to position, volume and orientation.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 751-756  [ doi:10.1107/S0021889801014273 ]

Three-dimensional maps of grain boundaries and the stress state of individual grains in polycrystals and powders

H. F. Poulsen, S. F. Nielsen, E. M. Lauridsen, S. Schmidt, R. M. Suter, U. Lienert, L. Margulies, T. Lorentzen and D. Juul Jensen

Synopsis: Based on the tracking concept, a fast and non-destructive method for mapping the grain boundaries of a polycrystal in three dimensions is demonstrated. Furthermore, methods for characterizing the stress state of the individual embedded grains are presented.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 757-762  [ doi:10.1107/S0021889801014728 ]

Rietveld refinements on laboratory energy dispersive X-ray diffraction (EDXD) data

P. Ballirano and R. Caminiti

Synopsis: Rietveld refinements on energy dispersive X-ray data are reported.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 763-766  [ doi:10.1107/S0021889801015333 ]

Controllable variation of the intensity of diffracted X-ray beams and double modulation of such beams for transmission and reception of audio information

M. A. Navasardyan

Synopsis: This paper discusses research devoted to the study of the intensity change of diffracted and transmitted X-ray beams under the action of a temperature gradient or acoustic oscillations, as well as the techniques for `controllable complete reflection' of transmitted X-radiation in the direction of the diffracted beam.

Online 17 November 2001


teaching and education


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J. Appl. Cryst. (2001). 34, 767-770  [ doi:10.1107/S0021889801013656 ]

Teaching diffraction using computer simulations over the Internet

Th. Proffen, R. B. Neder and S. J. L. Billinge

Synopsis: An interactive teaching tutorial on diffraction, using computer simulations, is presented. Interaction with the simulation program is performed via an interface that can be accessed with any Internet browser.

Online 17 November 2001


short communications


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J. Appl. Cryst. (2001). 34, 771-772  [ doi:10.1107/S0021889801014558 ]

Scattering curve and radius of gyration of a straight chain of identical spheres

T. Kawaguchi

Synopsis: The scattering intensity of a straight chain of N identical spheres and its radius of gyration are reported.

Online 17 November 2001


computer programs


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J. Appl. Cryst. (2001). 34, 773-776  [ doi:10.1107/S0021889801012869 ]

Using Situs for the registration of protein structures with low-resolution bead models from X-ray solution scattering

W. Wriggers and P. Chacón

Synopsis: Documentation of the Situs package and demonstration of its use in visualization and mutual registration of atomic structures and low-resolution bead models from X-ray solution scattering are presented.

Online 17 November 2001


 

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J. Appl. Cryst. (2001). 34, 777-779  [ doi:10.1107/S0021889801014182 ]

NADA - a computer program for the simultaneous refinement of orientation matrix and modulation vector(s)

A. Schönleber, M. Meyer and G. Chapuis

Synopsis: The computer program NADA refines simultaneously the orientation matrix and the components of up to three modulation vectors by the least-squares method.

Online 17 November 2001


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J. Appl. Cryst. (2001). 34, 780-782  [ doi:10.1107/S0021889801015345 ]

MCGRtof: Monte Carlo G(r) with resolution corrections for time-of-flight neutron diffractometers

M. G. Tucker, M. T. Dove and D. A. Keen

Synopsis: The MCGR program of Pusztai & McGreevy has been modified to account for the experimental resolution of time-of-flight neutron diffractometers.

Online 17 November 2001


computer program abstracts


 

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J. Appl. Cryst. (2001). 34, 783-784  [ doi:10.1107/S0021889801011852 ]

PSEUDO: a program for a pseudosymmetry search

E. Kroumova, M. I. Aroyo, J. M. Perez-Mato, S. Ivantchev, J. M. Igartua and H. Wondratschek

Synopsis: The program PSEUDO performs a pseudosymmetry search among the supergroups of the space group of a given structure.

Online 17 November 2001


 

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J. Appl. Cryst. (2001). 34, 785  [ doi:10.1107/S0021889801013437 ]

xd_red-1.0: synchrotron and in-house X-ray diffraction data reduction and analysis program

R. H. Mathiesen

Synopsis: A program system to analyse, correct and merge single-crystal synchrotron or in-house X-ray diffraction data is described.

Online 17 November 2001


 

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J. Appl. Cryst. (2001). 34, 786  [ doi:10.1107/S0021889801014194 ]

Iterative unfolding of two-dimensional data by Siska's method

T. Wieder

Synopsis: A Fortran program, SM, for unfolding two-dimensional data by Siska's method is described.

Online 17 November 2001


addenda and errata


 

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

J. Appl. Cryst. (2001). 34, 787  [ doi:10.1107/S0021889801018891 ]

Determination of [gamma]' solution temperature in Re-rich Ni-base superalloy by small-angle neutron scattering. Erratum

P. Strunz, D. Mukherji, R. Gilles, A. Wiedenmann and H. Fuess

Synopsis: Erratum to J. Appl. Cryst. (2001), 34, 541-548.

Online 17 November 2001


books received


 

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J. Appl. Cryst. (2001). 34, 787  [ doi:10.1107/S0021889801015540 ]

From molecules to crystallizers. An introduction to crystallization

Online 17 November 2001


 

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J. Appl. Cryst. (2001). 34, 787  [ doi:10.1107/S0021889801015862 ]

The crystal lattice: phonons, solitons, dislocations

Online 17 November 2001


new commercial products


 

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J. Appl. Cryst. (2001). 34, 788  [ doi:10.1107/S0021889801019264 ]

New analytical software for XRD simplifies identification of complex phase mixtures

Online 17 November 2001


 

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J. Appl. Cryst. (2001). 34, 788  [ doi:10.1107/S0021889801019240 ]

New X-ray Hystar range of high-performance image detectors

Online 17 November 2001


 

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J. Appl. Cryst. (2001). 34, 788  [ doi:10.1107/S0021889801019252 ]

New 9308-PCI picosecond time analyzer with PCI-bus interface

Online 17 November 2001


 

J. Appl. Cryst. (2001). 34, 789-790

forthcoming meetings and short courses


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