Journal of Applied Crystallography

Volume 39, Part 1 (February 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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[HTML version][PDF version][CIF][3d view][Structure Factors][Powder data file]  [Open access]

J. Appl. Cryst. (2006). 39, 1-5  [ doi:10.1107/S0021889805032656 ]

Structure of the quaternary alloy Zn0.6Mn0.4In2S4 from synchrotron powder diffraction and electron transmission microscopy

R. Ávila-Godoy, A. J. Mora, D. R. Acosta-Najarro, G. E. Delgado, S. A. López-Rivera, A. N. Fitch, A. E. Mora and J. W. Steeds

Synopsis: The determination of the structure of the quaternary alloy Zn0.6Mn0.4In2S4 was accomplished by means of powder synchrotron X-ray diffraction, high-resolution microscopy and convergent-beam electron diffraction.

Online 12 January 2006


 

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J. Appl. Cryst. (2006). 39, 6-16  [ doi:10.1107/S0021889805032450 ]

CMPZ - an algorithm for the efficient comparison of periodic structures

R. Hundt, J. C. Schön and M. Jansen

Synopsis: An efficient and robust algorithm for the comparison of periodic structures is presented, which is based on the mapping of the point patterns of the two structures into each other.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 17-23  [ doi:10.1107/S002188980503298X ]

Lattice-plane curvature and small-angle grain boundaries in SiC bulk crystals

C. Seitz, Z. G. Herro, B. M. Epelbaum, R. Hock and A. Magerl

Synopsis: A correlation of the curvature of lattice planes with the growth mode of SiC crystals and the shape of the isotherms in the growth furnace is given and explained by small-angle grain boundaries.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 24-31  [ doi:10.1107/S0021889805032978 ]

Line profile analysis: pattern modelling versus profile fitting

P. Scardi and M. Leoni

Synopsis: Powder diffraction data for a nanocrystalline ceria sample used in a recently concluded round robin were analysed by two full-pattern techniques, based on profile modelling and on profile fitting. Line profile analysis results, mostly concerning the crystalline domain size distribution, are discussed and compared with those given by transmission electron microscopy.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 32-38  [ doi:10.1107/S0021889805033091 ]

On the absolute calibration of bench-top small-angle X-ray scattering instruments: a comparison of different standard methods

C. A. Dreiss, K. S. Jack and A. P. Parker

Synopsis: This manuscript reports the absolute calibration of a low-flux small-angle X-ray scattering instrument, using different standard samples. Following the comparison of the results, the suitability and relative merits of standards are discussed.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 39-41  [ doi:10.1107/S0021889805033455 ]

Oriented sols for fiber diffraction from limited quantities or hazardous materials

A. Kendall and G. Stubbs

Synopsis: Oriented sols for fiber diffraction are made using much smaller quantities than conventional methods, and by a method suitable for use with hazardous materials and labile assemblies.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 42-45  [ doi:10.1107/S0021889805036344 ]

X-ray diffraction single-crystal structure characterization of iron ludwigite from room temperature to 15 K

M. Mir, J. Janczak and Y. P. Mascarenhas

Synopsis: An X-ray single-crystal diffraction study of an iron ludwigite has been performed at 300 and 15 K. The structure at 300 K was confirmed as belonging to space group Pbam, whereas at 15 K the structure was solved in space group Pnma.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 46-52  [ doi:10.1107/S0021889805033698 ]

Energy separation of neutrons scattered at small angles from silicon using time-of-flight techniques

J. Y. Cheung, R. J. Stewart and R. P. May

Synopsis: The time-of-flight technique is used to separate the elastic and inelastic contributions to neutron small-angle scattering from silicon single crystals. The inelastic scattering of 8 Å neutrons by silicon is shown to arise from phonon annihilation involving an Umklapp process.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 53-56  [ doi:10.1107/S002188980503801X ]

Investigation of growth modes of manganese mercury thiocyanate crystal by atomic force microscopy

Y. L. Geng, D. Xu, X. Q. Wang, X. Q. Hou, W. F. Guo, H. B. Zhang, G. W. Yu and G. H. Zhang

Synopsis: The growth mechanism and defect formation of the {110} faces of manganese mercury thiocyanate crystals were investigated by atomic force microscopy. A dislocation-controlled mechanism and a two-dimensional nucleation mechanism operate simultaneously during growth.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 57-63  [ doi:10.1107/S0021889805039270 ]

New algorithm for protein model building: extending a partial model in a map segment

Y. Zhou, M. Yao and I. Tanaka

Synopsis: A new algorithm for extending partial protein models is presented. This alogorithm simulates the operations performed by crystallographers for model building, using computer graphics in the refinement process.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 64-71  [ doi:10.1107/S002188980503966X ]

SAXS instruments with slit collimation: investigation of resolution and flux

G. Fritz and A. Bergmann

Synopsis: Various SAXS cameras with a block collimation system are simulated and their theoretical performance is compared with the experimental data.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 72-81  [ doi:10.1107/S0021889805038276 ]

Observations of the Gibeon meteorite and the inverse Greninger-Troiano orientation relationship

Y. He, S. Godet and J. J. Jonas

Synopsis: The inverse Greninger-Troiano relation between f.c.c. and b.c.c. crystals is shown to complete the Bain circles formed by the common correspondence relationships. There is experimental evidence for this relation in the plessite regions of the Gibeon meteorite.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 82-89  [ doi:10.1107/S0021889805041580 ]

Phase imaging using time-of-flight neutron diffraction

M. J. Gutmann, W. Kockelmann, L. C. Chapon and P. G. Radaelli

Synopsis: Geometrical aberration is exploited in order to perform crystallographic phase imaging and reconstruction of the hidden interior of an object from neutron time-of-flight diffraction.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 90-100  [ doi:10.1107/S0021889805040318 ]

Symmetrization of diffraction peak profiles measured with a high-resolution synchrotron X-ray powder diffractometer

T. Ida and H. Hibino

Synopsis: An analytical method to obtain symmetric peak profiles from experimental data with asymmetric peak profiles measured with a high-resolution synchrotron X-ray powder diffractometer has been developed. The method has successfully been applied to the diffraction intensity profiles of a ZnO powder sample measured with a synchrotron X-ray powder diffractometer on beamline BL4B2 at the Photon Factory.

Online 12 January 2006


short communications


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J. Appl. Cryst. (2006). 39, 101-103  [ doi:10.1107/S0021889805032966 ]

On the reliability of fully automatic indexing of electron diffraction patterns obtained in a transmission electron microscope

A. Morawiec and E. Bouzy

Synopsis: Reliability of automatic indexing of electron diffraction patterns is discussed. It is shown that, for certain crystallographic directions of the direct electron beam, an automatic procedure leads to misindexing.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 104-105  [ doi:10.1107/S0021889805033157 ]

Comments on `On the reliability of fully automatic indexing of electron diffraction patterns obtained in a transmission electron microscope' by Morawiec & Bouzy (2006)

E. F. Rauch and L. Dupuy

Synopsis: The limitation of automatic indexing of electron diffraction patterns raised by Morawiec & Bouzy [(2006). J. Appl. Cryst. 39, 101-103] is discussed. The theoretical problem related to the famous 180° ambiguity may be surmounted by adequate technical improvements. Three solutions to avoid misindexing are briefly described.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 106-108  [ doi:10.1107/S0021889805038719 ]

Analytic determination of the three-dimensional distribution of dislocations using synchrotron X-ray topography

J. M. Yi, Y. S. Chu, T. S. Argunova and J. H. Je

Synopsis: A technique, using a symmetric reflection via azimuthal rotation of a sample, is presented for quantitative determination of the orientations and locations of dislocations in single crystals.

Online 12 January 2006


computer programs


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J. Appl. Cryst. (2006). 39, 109-111  [ doi:10.1107/S0021889805038987 ]

TLSMD web server for the generation of multi-group TLS models

J. Painter and E. A. Merritt

Synopsis: The TLSMD web server accepts an input protein structural model in either PDB or mmCIF format, and returns an analysis of possible multi-group TLS descriptions of the bulk motions derived from the distribution of thermal parameters in the input model. These multi-group TLS models may be used as a starting point for further crystallographic refinement, or as the basis for analyzing inter-domain and other large-scale motions implied by the crystal structure.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 112-119  [ doi:10.1107/S0021889805040677 ]

Automated diffraction image analysis and spot searching for high-throughput crystal screening

Z. Zhang, N. K. Sauter, H. van den Bedem, G. Snell and A. M. Deacon

Synopsis: A new software package for fast diffraction image analysis, providing image statistics and facilitating automated crystal screening, is presented.

Online 12 January 2006


laboratory notes


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J. Appl. Cryst. (2006). 39, 120-123  [ doi:10.1107/S0021889805041051 ]

Design and implementation of a simple and inexpensive GISAXS sample chamber

M. N. Groves, M. A. Singh, G. Beydaghyan, M. S. Muller, E. Sheridan and D. K. Schneider

Synopsis: A sample chamber for temperature-dependent GISAXS measurement of microstructure in polymer materials is described.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 124-126  [ doi:10.1107/S002188980503284X ]

A rapidly filled capillary mount for both dry powder and polycrystalline slurry samples

R. B. Von Dreele

Synopsis: A method of rapid capillary sample loading of dry powder or polycrystalline slurry for powder diffraction has been developed, in which the sample is packed against a filter embedded in the capillary tube.

Online 12 January 2006


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J. Appl. Cryst. (2006). 39, 127  [ doi:10.1107/S0021889805034680 ]

A simple method of shielding area detectors from unwanted Bragg diffraction

J. Fábry, M. Kopecký and J. Kub

Synopsis: Shielding of unwanted Bragg diffraction is performed by tiny permanent magnets made from SmCo5.

Online 12 January 2006


international union of crystallography


 

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J. Appl. Cryst. (2006). 39, 128-133  [ doi:10.1107/S0021889805040215 ]

Notes for authors 2006

Online 12 January 2006


 

J. Appl. Cryst. (2006). 39, 134-136

forthcoming meetings and short courses


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