Journal of Applied Crystallography

Volume 45, Part 4 (August 2012)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Example of a three-dimensional reciprocal-space map recorded from a sample of GaAs nanowires grown on GaAs. Courtesy of Schlepütz et al. [J. Appl. Cryst. (2011), 44, 73-83].

research papers


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J. Appl. Cryst. (2012). 45, 621-626  [ doi:10.1107/S0021889812026830 ]

Mirror symmetries in multiple diffraction patterns of face-centred cubic crystals

C. B. R. Parente, V. L. Mazzocchi, J. M. Sasaki and L. P. Cardoso

Synopsis: In this work, a study of the mirror symmetries appearing in multiple diffraction patterns of face-centred cubic crystals is carried out. It is shown that isomorphic and anamorphic mirrors coexist in these patterns.

Online 14 July 2012


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J. Appl. Cryst. (2012). 45, 627-643  [ doi:10.1107/S0021889812026854 ]

On the determination of single-crystal plasticity parameters by diffraction: optimization of a polycrystalline plasticity model using a genetic algorithm

T. Skippon, C. Mareau and M. R. Daymond

Synopsis: A genetic algorithm was used to successfully optimize the work hardening coefficients of a polycrystalline plasticity model.

Online 14 July 2012


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J. Appl. Cryst. (2012). 45, 644-651  [ doi:10.1107/S002188981202064X ]

Structural analysis of magnetic nanocrystals embedded in silicate glasses by anomalous small-angle X-ray scattering

V. S. Raghuwanshi, D. Tatchev, S. Haas, R. Harizanova, I. Gugov, C. Rüssel and A. Hoell

Synopsis: The anomalous small-angle X-ray scattering technique is applied to determine quantitative information about the structure and composition of magnetic nanoparticles and their environment in silicate glasses.

Online 20 June 2012


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J. Appl. Cryst. (2012). 45, 652-661  [ doi:10.1107/S0021889812019164 ]

Reduction of radiation damage and other benefits of short wavelengths for macromolecular crystallography data collection

R. Fourme, V. Honkimäki, E. Girard, K. Medjoubi, A.-C. Dhaussy and R. Kahn

Synopsis: X-ray photons with energy higher than usual improve both the number and the quality of diffraction data from a given macromolecular crystal.

Online 12 June 2012


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J. Appl. Cryst. (2012). 45, 662-673  [ doi:10.1107/S0021889812020298 ]

Quantitative small-angle scattering on mesoporous silica powders: from morphological features to specific surface estimation

J. Cambedouzou and O. Diat

Synopsis: Small-angle scattering profiles of mesoporous materials are measured in absolute units and quantitatively compared with calculated profiles. This treatment allows the determination of the mesoporous specific surface of these materials without resorting to gas adsorption measurements.

Online 20 June 2012


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J. Appl. Cryst. (2012). 45, 674-678  [ doi:10.1107/S0021889812024557 ]

An anti-settling sample delivery instrument for serial femtosecond crystallography

L. Lomb, J. Steinbrener, S. Bari, D. Beisel, D. Berndt, C. Kieser, M. Lukat, N. Neef and R. L. Shoeman

Synopsis: A simple and robust instrument, which overcomes the crystal settling that impairs serial femtosecond crystallography experiments, is described.

Online 4 July 2012


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J. Appl. Cryst. (2012). 45, 679-685  [ doi:10.1107/S0021889812016822 ]

Unidirectional crystal growth and crystalline perfection of L-arginine phosphate monohydrate

B. Riscob, M. Shakir, N. Vijayan, K. K. Maurya, M. A. Wahab and G. Bhagavannarayana

Synopsis: A large and unidirectional single crystal of technologically important L-arginine phosphate monohydrate has been grown for the first time by the recently invented Sankaranarayanan-Ramasamy method. The crystalline perfection and the mechanical and dielectric properties have been assessed and correlated.

Online 12 June 2012


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J. Appl. Cryst. (2012). 45, 686-692  [ doi:10.1107/S0021889812019784 ]

Neutron protein crystallography at ultra-low (<15 K) temperatures

D. A. A. Myles, F. Dauvergne, M. P. Blakeley and F. Meilleur

Synopsis: Techniques used to cryocool large protein crystals (1-6 mm3) successfully are described. High-resolution cryo-neutron crystallography data were collected at 15 K for three test systems.

Online 20 June 2012


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J. Appl. Cryst. (2012). 45, 693-704  [ doi:10.1107/S0021889812025563 ]

A fast methodology to determine the characteristics of thousands of grains using three-dimensional X-ray diffraction. I. Overlapping diffraction peaks and parameters of the experimental setup

H. Sharma, R. M. Huizenga and S. E. Offerman

Synopsis: A fast and robust methodology is developed for the analysis of two-dimensional diffraction data containing peak overlap, acquired from polycrystalline materials consisting of thousands of grains using three-dimensional X-ray diffraction. This first part outlines the procedure for the accurate identification and characterization of overlapping diffraction peaks and the determination of the parameters of the experimental setup without the need for calibration samples.

Online 14 July 2012


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J. Appl. Cryst. (2012). 45, 705-718  [ doi:10.1107/S0021889812025599 ]

A fast methodology to determine the characteristics of thousands of grains using three-dimensional X-ray diffraction. II. Volume, centre-of-mass position, crystallographic orientation and strain state of grains

H. Sharma, R. M. Huizenga and S. E. Offerman

Synopsis: A fast and robust methodology is developed for the analysis of two-dimensional diffraction data acquired from samples containing thousands of grains using three-dimensional X-ray diffraction. This second part deals with the procedure for the determination of grain characteristics. The volume, crystallographic orientation, centre-of-mass position and strain state of individual grains can be determined simultaneously.

Online 14 July 2012


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J. Appl. Cryst. (2012). 45, 719-725  [ doi:10.1107/S002188981202599X ]

Characterization of an anomaly in the crystallographic orientation of plate-like carbides precipitated in a wrought Ni-base superalloy

H. W. Jeong, I. S. Kim, S. M. Seo, Y. S. Yoo, B. G. Choi and C. Y. Jo

Synopsis: In the present study, the precipitation of a face-centred cubic carbide in a face-centred cubic matrix was observed for the first time in the absence of the cube-cube orientation relationship. This crystallographic orientation anomaly was characterized by a new method using transmission electron microscopy.

Online 14 July 2012


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J. Appl. Cryst. (2012). 45, 726-737  [ doi:10.1107/S0021889812016809 ]

High-pressure phase transitions and equations of state in NiSi. II. Experimental results

O. T. Lord, L. Vocadlo, I. G. Wood, D. P. Dobson, S. M. Clark and M. J. Walter

Synopsis: The high-pressure structures of NiSi and their room-temperature equations of state have been investigated using synchrotron X-ray diffraction in a diamond anvil cell, coupled with laser annealing. An [epsilon]-FeSi-structured phase was found to form above ~13 GPa and a CsCl-structured phase above ~61 GPa.

Online 12 June 2012


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J. Appl. Cryst. (2012). 45, 738-747  [ doi:10.1107/S0021889812018109 ]

Untangling diffraction intensity: modulation enhanced diffraction on ZrO2 powder

W. van Beek, H. Emerich, A. Urakawa, L. Palin, M. Milanesio, R. Caliandro, D. Viterbo and D. Chernyshov

Synopsis: Atomic selectivity in X-ray diffraction has been achieved by varying the X-ray energy, and thus the resonant scattering contributions, using the recently proposed modulation enhanced diffraction approach. A general experimental recipe is given, and possible schemes for data analysis are introduced, tested and discussed.

Online 12 June 2012


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J. Appl. Cryst. (2012). 45, 748-757  [ doi:10.1107/S0021889812024892 ]

Real-time synchrotron X-ray diffraction study on the isothermal martensite transformation of maraging steel in high magnetic fields

D. San Martin, E. Jiménez-Melero, J. A. Duffy, V. Honkimäki, S. van der Zwaag and N. H. van Dijk

Synopsis: Time-dependent microbeam X-ray diffraction experiments have been performed on the isothermal austenite-to-martensite transformation in maraging steel. The transformation behaviour of a set of individual austenite grains is monitored in detail and correlated to the microstructural features.

Online 4 July 2012


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J. Appl. Cryst. (2012). 45, 758-765  [ doi:10.1107/S0021889812025757 ]

A gradual desiccation method for improving the efficiency of protein crystallization screening

Q.-Q. Lu, X.-Z. Xie, R.-Q. Chen, Z.-Q. Wu, Q.-D. Cheng, P. Shang and D.-C. Yin

Synopsis: A modification to the vapor diffusion protein crystallization method, named the gradual desiccation method, is reported. It was found that this method can significantly enhance crystallization of proteins.

Online 14 July 2012


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J. Appl. Cryst. (2012). 45, 766-777  [ doi:10.1107/S0021889812022583 ]

Ferroelectric domains in PZT ceramics at the morphotropic phase boundary. Can the splitting of reflections in SAED patterns be used for the distinction of different pseudo-cubic phases?

R. Schierholz and H. Fuess

Synopsis: Selected area electron diffraction (SAED) patterns along the main pseudo-cubic axes, which show a splitting of reflections, are calculated for tetragonal and rhombohedral distortions present around the morphotropic phase boundary of PbZr1-xTixO3 (PZT). If a defined splitting is observed it might be used to estimate the lattice distortion, although for a detailed analysis, especially to distinguish the monoclinic phase, convergent-beam electron diffraction is required.

Online 20 June 2012


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J. Appl. Cryst. (2012). 45, 778-784  [ doi:10.1107/S0021889812018900 ]

Three-dimensional Bragg coherent diffraction imaging of an extended ZnO crystal

X. Huang, R. Harder, S. Leake, J. Clark and I. Robinson

Synopsis: A complex three-dimensional quantitative image of an extended zinc oxide crystal has been obtained using Bragg coherent diffraction imaging integrated with ptychography.

Online 20 June 2012


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J. Appl. Cryst. (2012). 45, 785-788  [ doi:10.1107/S0021889812024545 ]

Fine-needle capillary mounting for protein microcrystals

M. Makino, I. Wada, N. Mizuno, K. Hirata, N. Shimizu, T. Hikima, M. Yamamoto and T. Kumasaka

Synopsis: It is demonstrated that a cryocrystallographic mounting method using a fine-needle capillary is suitable for protein microcrystals.

Online 4 July 2012


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J. Appl. Cryst. (2012). 45, 789-797  [ doi:10.1107/S002188981201953X ]

COVMAP: a new algorithm for structure model optimization in the EXPO package

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

Synopsis: A new method for recovering atom positions missing in a structure model obtained at the end of the ab initio solution process has been developed.

Online 4 July 2012


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J. Appl. Cryst. (2012). 45, 798-806  [ doi:10.1107/S0021889812025058 ]

Apparent lattice expansion in ordered nanoporous silica during capillary condensation of fluids

J. Prass, D. Müter, M. Erko and O. Paris

Synopsis: A Bragg peak shift suggests a pore lattice expansion in ordered nanoporous silica at the onset of capillary condensation of fluids. In depth analysis by a numerical and an analytical approach leads to the conclusion that this shift is due not to a mechanical deformation of the pore lattice but to a subtle interplay between the form factor and the structure factor from crystallites of finite size.

Online 4 July 2012


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J. Appl. Cryst. (2012). 45, 807-813  [ doi:10.1107/S0021889812023321 ]

A novel event correlation scheme for X-ray photon correlation spectroscopy

Y. Chushkin, C. Caronna and A. Madsen

Synopsis: Structural relaxations in a molecular glass former were probed by X-ray photon correlation spectroscopy. The time-dependent intermediate scattering function was calculated using a novel event correlation algorithm that takes both single- and multiple-photon events into account.

Online 20 June 2012


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J. Appl. Cryst. (2012). 45, 814-825  [ doi:10.1107/S0021889812018043 ]

Data representations of Zeeman spatial beam splitting in polarized neutron reflectometry

S. Kozhevnikov, F. Ott and F. Radu

Synopsis: The different Zeeman energy effects in neutron reflectivity experiments and their influence on beam splitting are reviewed. The representation of Zeeman splitting data in several coordinate systems is discussed, and the use of such data to directly extract information on magnetic thin-film systems is examined.

Online 14 July 2012


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J. Appl. Cryst. (2012). 45, 826-833  [ doi:10.1107/S0021889812027665 ]

Strains in light-ion-implanted polycrystals: influence of grain orientation

A. Richard, H. Palancher, É Castelier, J.-S. Micha, M. Gamaleri, G. Carlot, H. Rouquette, P. Goudeau, G. Martin, F. Rieutord, J. P. Piron and P. Garcia

Synopsis: Micro X-ray diffraction and mechanical modeling on low-energy (60 keV) light-ion (He)-implanted polycrystals have shown that the strain tensor has only three nonzero components, which depend on grain orientation.

Online 14 July 2012


teaching and education


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J. Appl. Cryst. (2012). 45, 834-837  [ doi:10.1107/S002188981201998X ]

From patterns to space groups and the eigensymmetry of crystallographic orbits: a reinterpretation of some symmetry diagrams in IUCr Teaching Pamphlet No. 14

L. Suescun and M. Nespolo

Synopsis: The common misinterpretation of a special orbit in centrosymmetric space groups as a general orbit in a polar subgroup is pointed out through some of the examples in IUCr Teaching Pamphlet No. 14, and an alternative interpretation is given.

Online 12 June 2012


short communications


 

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J. Appl. Cryst. (2012). 45, 838-839  [ doi:10.1107/S0021889812024879 ]

Elastic strain and stress determination by Rietveld refinement: generalized treatment for textured polycrystals for all Laue classes. Corrigenda

N. C. Popa and D. Balzar

Synopsis: Errors in the article by Popa & Balzar [J. Appl. Cryst. (2001), 34, 187-195], caused by an equation from literature used without checking, are corrected. It is expected that other published papers will have been affected as the source error is in a reference book.

Online 4 July 2012


computer programs


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J. Appl. Cryst. (2012). 45, 840-843  [ doi:10.1107/S0021889812026751 ]

Bonsu: the interactive phase retrieval suite

M. C. Newton, Y. Nishino and I. K. Robinson

Synopsis: Bonsu is an open-source software package primarily for the reconstruction of phase information from coherent X-ray diffraction measurements.

Online 14 July 2012


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J. Appl. Cryst. (2012). 45, 844-848  [ doi:10.1107/S0021889812021152 ]

DAJUST: a suite of computer programs for pattern matching, space-group determination and intensity extraction from powder diffraction data

O. Vallcorba, J. Rius, C. Frontera, I. Peral and C. Miravitlles

Synopsis: The interactive powder diffraction program DAJUST for whole-pattern matching, space-group determination and extraction of integrated intensities is described. The resulting intensity data files are compatible with the XLENS (Patterson function direct methods) and TALP (direct-space multisolution methods) programs of the authors' laboratory (ICMAB, CSIC).

Online 20 June 2012


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J. Appl. Cryst. (2012). 45, 849-854  [ doi:10.1107/S0021889812029111 ]

WinGX and ORTEP for Windows: an update

L. J. Farrugia

Synopsis: The programs WinGX and ORTEP for Windows have been distributed over the internet for about 15 years, and this article describes some of the more modern features of the programs.

Online 14 July 2012


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J. Appl. Cryst. (2012). 45, 855-861  [ doi:10.1107/S002188981201878X ]

FraGen: a computer program for real-space structure solution of extended inorganic frameworks

Y. Li, J. Yu and R. Xu

Synopsis: A computer program is reported for the structure solution of extended inorganic frameworks in real space. The space group and cell parameters are the basic inputs required by this program. Prior chemical and crystallographic knowledge can significantly enhance its computation efficiency.

Online 12 June 2012


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J. Appl. Cryst. (2012). 45, 862-868  [ doi:10.1107/S0021889812027173 ]

QPCED2.0: a computer program for the processing and quantification of polycrystalline electron diffraction patterns

X.-Z. Li

Synopsis: A computer program, QPCED2.0, has been developed for the handling of selected-area electron diffraction patterns for polycrystalline materials. The design and implementation of QPCED2.0 are elucidated and application examples are given.

Online 14 July 2012


laboratory notes


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J. Appl. Cryst. (2012). 45, 869-873  [ doi:10.1107/S0021889812025733 ]

X-ray microimaging laboratory (XMI-LAB)

D. Altamura, R. Lassandro, F. A. Vittoria, L. De Caro, D. Siliqi, M. Ladisa and C. Giannini

Synopsis: A first-generation-synchrotron-class X-ray laboratory microsource, coupled to a three-pinhole camera, is presented. It allows small- and wide-angle X-ray scattering images to be acquired simultaneously, and scanning small- and wide-angle X-ray scattering microscopy to be carried out.

Online 4 July 2012


books received


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J. Appl. Cryst. (2012). 45, 874  [ doi:10.1107/S0021889812021139 ]

Nonlinear Mechanics of Crystals

Online 12 June 2012


 

J. Appl. Cryst. (2012). 45, 875-880

forthcoming meetings and short courses


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