Journal of Applied Crystallography

Volume 44, Part 6 (December 2011)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Selected images of optical birefringence recorded during the heating of dodecasil-3C crystals. Courtesy of Lethbridge et al. [J. Appl. Cryst. (2010), 43, 168-175].

research papers


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J. Appl. Cryst. (2011). 44, 1143-1151  [ doi:10.1107/S0021889811042154 ]

Advances in the VLD algorithm

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

Synopsis: The standard ab initio VLD phasing algorithm has been improved; small to medium-size structures and proteins can be solved with greater efficiency.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1152-1156  [ doi:10.1107/S002188981104310X ]

Low-[Sigma] twist and tilt grain boundaries in cubic materials

A. Morawiec

Synopsis: A complete list of distinct twist boundaries and zones of tilt boundaries for low-[Sigma] coincident site lattice misorientations is provided. For these misorientations, maps of twist and tilt boundary planes are drawn. The maps allow for ascribing twist or tilt boundaries to peaks on experimental boundary distributions, and indicate boundaries with two-dimensional periodicities.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1157-1163  [ doi:10.1107/S0021889811035837 ]

Calculation of scattering patterns from phase-shifting objects using the Radon transform

W. Treimer and U. Feye-Treimer

Synopsis: The scattering pattern from micrometre-sized phase-shifting objects is calculated by using its Radon transform and Fraunhofer diffraction, and good agreement is found (in the case of a homogeneous sphere) for particle sizes up to 50 µm.

Online 4 October 2011


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J. Appl. Cryst. (2011). 44, 1164-1168  [ doi:10.1107/S0021889811041173 ]

A method to identify dislocations in a known crystal structure by transmission electron microscopy

Y. Zhang, S. Wang, C. Esling, J.-S. Lecomte, C. Schuman, X. Zhao and L. Zuo

Synopsis: A method to identify the type and the Burgers vector of dislocations visualized via transmission electron microscopy is proposed. The basic principle of the method is to use previous knowledge of the crystal structure to calculate the possible dislocation line vectors in the transmission electron microscope screen coordinate system and compare them with the observed dislocation lines.

Online 29 October 2011


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J. Appl. Cryst. (2011). 44, 1169-1172  [ doi:10.1107/S0021889811040763 ]

Self-filtering extremely inclined X-ray crystal monochromator

J. Hrdá and J. Hrdý

Synopsis: It is shown that an extremely inclined X-ray double-crystal monochromator can diffract a beam with the required wavelength and at the same time may reflect a great deal of unwanted radiation in a broad range of Bragg angles. The properties of such a device are discussed.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1173-1181  [ doi:10.1107/S002188981104115X ]

Morphology of epitaxial magnetic alloy nanostructures grown on WSe2(0001) studied by grazing-incidence small-angle X-ray scattering

M. Maret, F. Liscio, D. Makarov, J.-P. Simon, Y. Gauthier and M. Albrecht

Synopsis: Grazing-incidence small-angle X-ray scattering on epitaxial magnetic alloy nanostructures is reported.

Online 29 October 2011


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J. Appl. Cryst. (2011). 44, 1182-1189  [ doi:10.1107/S0021889811038143 ]

The LaueUtil toolkit for Laue photocrystallography. I. Rapid orientation matrix determination for intermediate-size-unit-cell Laue data

J. A. Kalinowski, A. Makal and P. Coppens

Synopsis: A new method for determination of the orientation matrix of Laue X-ray data is presented. The method is based on matching of the patterns of central reciprocal lattice rows projected on a unit sphere centered on the origin of the reciprocal lattice of the Laue data set with the corresponding pattern of a monochromatic data set on the same material.

Online 29 October 2011


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J. Appl. Cryst. (2011). 44, 1190-1197  [ doi:10.1107/S0021889811041069 ]

Influence of cold-rolling reduction on retained austenite texture in cold-rolled and intercritically annealed TRIP-assisted steel

E. Emadoddin, A. Akbarzadeh, R. Petrov, L. Kestens and H. Pirgazi

Synopsis: The effect of initial cold-rolling reduction on the microtexture development of retained austenite in an aluminium-containing transformation-induced plasticity (TRIP) steel has been studied.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1198-1204  [ doi:10.1107/S0021889811041446 ]

Fitting with differential evolution: an introduction and evaluation

M. Björck

Synopsis: A study of the differential evolution global optimization algorithm applied to fitting X-ray reflectivity data is presented. The results are summarized as rules of thumb for tuning the optimization algorithm.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1205-1210  [ doi:10.1107/S0021889811042294 ]

Rietveld refinements performed on mesoporous ceria layers at grazing incidence

D. Simeone, G. Baldinozzi, D. Gosset, G. Zalczer and J.-F. Bérar

Synopsis: Rietveld refinements have been performed on diffraction diagrams collected on nanomaterials under grazing incidence X-ray diffraction.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1211-1216  [ doi:10.1107/S0021889811042221 ]

X-ray diffraction mapping on a curved surface

M. Allahkarami and J. C. Hanan

Synopsis: This article introduces an efficient method for X-ray diffraction data collection mapping on a given curved surface.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1217-1221  [ doi:10.1107/S0021889811042944 ]

Surface structure refinement including anomalous crystal truncation rods

V. Vonk

Synopsis: A method is introduced for surface structure refinement using both anomalous and normal diffraction data simultaneously.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1222-1226  [ doi:10.1107/S0021889811043366 ]

Determination of the orientation relationship between austenite and 5M modulated martensite in Ni-Mn-Ga alloys

Z. Li, Y. Zhang, C. Esling, X. Zhao and L. Zuo

Synopsis: The orientation relationship between austenite and 5M martensite in Ni-Mn-Ga alloys has been unambiguously determined by experimental measurements and crystallographic calculation without residual austenite.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1227-1237  [ doi:10.1107/S0021889811036910 ]

Potential thermal expansion of calcitic and dolomitic marbles from Andalusia (Spain)

A. Luque, B. Leiss, P. Álvarez-Lloret, G. Cultrone, S. Siegesmund, E. Sebastian and C. Cardell

Synopsis: The thermal expansion coefficient of a marble is directly related to the preferred crystallographic orientation of its constituent minerals (calcite and dolomite). The thermal properties also depend on the existence of impurities and the presence of dislocations in single calcite and dolomite crystals.

Online 4 October 2011


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J. Appl. Cryst. (2011). 44, 1238-1245  [ doi:10.1107/S0021889811037447 ]

The pore wall structure of porous semi-crystalline anatase TiO2

M.-H. Kim, J.-M. Doh, S. C. Han, K. H. Chae, B.-Y. Yu, K. T. Hong, A. Jackson and L. M. Anovitz

Synopsis: Small- and ultra-small-angle neutron scattering measurements show that the pore wall of porous TiO2 is not sharp but is rather diffuse.

Online 4 October 2011


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J. Appl. Cryst. (2011). 44, 1246-1254  [ doi:10.1107/S0021889811037411 ]

Special directions in momentum space. I. Cubic symmetries

G. Kontrym-Sznajd and M. Samsel-Czekala

Synopsis: Several sets of special directions (SDs) for cubic lattices are proposed, which could be utilized in both theoretical and experimental investigations. These sets allow for the construction in the whole Brillouin zone of some quantities known for a limited number of such SDs.

Online 4 October 2011


short communications


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J. Appl. Cryst. (2011). 44, 1255-1258  [ doi:10.1107/S0021889811035709 ]

Proposal for a Laue lens with quasi-mosaic crystalline tiles

V. Guidi, V. Bellucci, R. Camattari and I. Neri

Synopsis: The use of quasi-mosaic crystals for the focusing of hard X-rays at high resolution in a Laue lens is proposed. Comparison with traditional mosaic crystals with the same size and energy passband shows that quasi-mosaic crystals increase the signal-to-noise ratio by about an order of magnitude; moreover, for quasi-mosaic crystals no mosaic defocusing occurs.

Online 4 October 2011


CIF applications


 

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J. Appl. Cryst. (2011). 44, 1259-1263  [ doi:10.1107/S0021889811041161 ]

iotbx.cif: a comprehensive CIF toolbox

R. J. Gildea, L. J. Bourhis, O. V. Dolomanov, R. W. Grosse-Kunstleve, H. Puschmann, P. D. Adams and J. A. K. Howard

Synopsis: iotbx.cif is a comprehensive toolbox for the development of applications that make use of the CIF format.

Online 29 October 2011


computer programs


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J. Appl. Cryst. (2011). 44, 1264-1271  [ doi:10.1107/S0021889811035758 ]

DADIMODO: a program for refining the structure of multidomain proteins and complexes against small-angle scattering data and NMR-derived restraints

G. Evrard, F. Mareuil, F. Bontems, C. Sizun and J. Perez

Synopsis: DADIMODO is a program for refining atomic models of multidomain proteins or complexes against small-angle X-ray scattering data. Interdomain distance and orientational restraints, such as those derived from NMR measurements, can be included in the optimization process.

Online 4 October 2011


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J. Appl. Cryst. (2011). 44, 1272-1276  [ doi:10.1107/S0021889811038970 ]

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

K. Momma and F. Izumi

Synopsis: VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3, which implements many new features.

Online 29 October 2011


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J. Appl. Cryst. (2011). 44, 1277-1280  [ doi:10.1107/S0021889811046188 ]

SAAF: small-angle neutron scattering data analysis using analytical functions

J. K. Zhao

Synopsis: SAAF is a tool for analyzing small-angle neutron scattering data using analytical model functions. One of its features is the ability to perform de-smearing on data sets with variable and convoluted instrument resolutions.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1281-1284  [ doi:10.1107/S0021889811043202 ]

ShelXle: a Qt graphical user interface for SHELXL

C. B. Hübschle, G. M. Sheldrick and B. Dittrich

Synopsis: ShelXle is a user-friendly graphical user interface for SHELXL. It combines an editor with syntax highlighting for SHELXL-associated files with an interactive graphical display for visualization of a three-dimensional structure.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1285-1287  [ doi:10.1107/S0021889811041768 ]

ANODE: anomalous and heavy-atom density calculation

A. Thorn and G. M. Sheldrick

Synopsis: The program ANODE determines anomalous (or heavy-atom) densities by reversing the usual procedure for experimental phase determination. Instead of adding a phase shift to the heavy-atom phases to obtain a starting value for the native protein phase, this phase shift is subtracted from the native phase to obtain the heavy-atom substructure phase.

Online 12 November 2011


laboratory notes


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J. Appl. Cryst. (2011). 44, 1288-1290  [ doi:10.1107/S0021889811039057 ]

A sample holder for in-house X-ray powder diffraction studies of protein powders

C. G. Frankær, P. Harris and K. Ståhl

Synopsis: A sample holder for rough characterization of protein powder by in-house X-ray powder diffraction has been designed. The holder is further adaptable to X-ray absorption spectroscopy measurements, enabling the combination of the two techniques.

Online 4 October 2011


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J. Appl. Cryst. (2011). 44, 1291-1293  [ doi:10.1107/S0021889811039537 ]

Moving crystal assembly for handling small bulk samples

E. Levin, I. Treninkov and S. Polyakov

Synopsis: A new modification of the zero-background holder is proposed for handling small bulk samples.

Online 4 October 2011


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J. Appl. Cryst. (2011). 44, 1294-1296  [ doi:10.1107/S0021889811045225 ]

Octuple cuvette for small-angle X-ray solution scattering

S. Akiyama and T. Hikima

Synopsis: A new cuvette has been designed, possessing eight identical chambers, which enables fast acquisition of a data set in biological solution scattering experiments and extrapolation of the data set to infinite dilution within 20 min.

Online 12 November 2011


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J. Appl. Cryst. (2011). 44, 1297-1299  [ doi:10.1107/S0021889811042373 ]

A tensile stage for high-stress low-strain fibre studies

B. R. Pauw, M. E. Vigild, K. Mortensen, J. W. Andreasen and E. A. Klop

Synopsis: A compact pneumatic device is presented here, capable of simultaneously applying heat (up to ~470 K) and stress (up to 500 N) to an evacuated fibre sample. Initial results shows slight but significant effects of stress and heating on the internal void structure of poly(p-phenylene terephthalamide) fibres.

Online 12 November 2011


book reviews


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J. Appl. Cryst. (2011). 44, 1300  [ doi:10.1107/S0021889811039902 ]

Le cristal et ses doubles

Online 29 October 2011


 

J. Appl. Cryst. (2011). 44, 1301-1306

forthcoming meetings and short courses


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