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Journal of Applied Crystallography

Volume 45, Part 6 (December 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, 1077-1083  [ doi:10.1107/S0021889812039131 ]

Diffraction microcomputed tomography of an Al-matrix SiC-monofilament composite

S. R. Stock and J. D. Almer

Synopsis: The microstructure of an SiC-monofilament-reinforced Al matrix is reconstructed with 15 µm in-plane volume elements using microcomputed tomography based on diffracted intensities from SiC and Al phases.

Online 10 October 2012


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J. Appl. Cryst. (2012). 45, 1084-1097  [ doi:10.1107/S0021889812039143 ]

An introduction to three-dimensional X-ray diffraction microscopy

H. F. Poulsen

Synopsis: Three-dimensional X-ray diffraction microscopy is a fast and nondestructive structural characterization technique aimed at studies of the individual crystalline elements (grains or subgrains) within millimetre-sized polycrystalline specimens. A review of the field is provided, with a viewpoint from materials science.

Online 25 October 2012


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J. Appl. Cryst. (2012). 45, 1098-1108  [ doi:10.1107/S0021889812039519 ]

Three-dimensional plastic response in polycrystalline copper via near-field high-energy X-ray diffraction microscopy

S. F. Li, J. Lind, C. M. Hefferan, R. Pokharel, U. Lienert, A. D. Rollett and R. M. Suter

Synopsis: The evolution of the crystallographic orientation field in a polycrystalline sample of copper is mapped in three dimensions as tensile strain is applied. Using forward-modeling analysis of high-energy X-ray diffraction microscopy data, the ability to track intragranular orientation variations is demonstrated.

Online 25 October 2012


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J. Appl. Cryst. (2012). 45, 1109-1124  [ doi:10.1107/S0021889812041039 ]

Diffraction/scattering computed tomography for three-dimensional characterization of multi-phase crystalline and amorphous materials

M. Álvarez-Murga, P. Bleuet and J.-L. Hodeau

Synopsis: Combining diffraction/scattering and tomography methods allows the three-dimensional structural imaging of heterogeneous samples to discriminate multiple crystalline and amorphous materials. The principle and applications of the methods are described and the reconstruction artefacts and limitations are discussed.

Online 15 November 2012


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J. Appl. Cryst. (2012). 45, 1125-1135  [ doi:10.1107/S0021889812040411 ]

Optimizing the input parameters for powder charge flipping

D. Sisak, C. Baerlocher, L. B. McCusker and C. J. Gilmore

Synopsis: The input parameters for the powder charge-flipping algorithm in the program Superflip have been optimized by considering one inorganic and one organic case.

Online 15 November 2012


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J. Appl. Cryst. (2012). 45, 1136-1144  [ doi:10.1107/S0021889812038733 ]

Pitfalls of local and quantitative phase analysis in partially stabilized zirconia

S. Martin, H. Berek, C. G. Aneziris, U. Martin and D. Rafaja

Synopsis: The capability of electron backscatter diffraction to recognize and to quantify tetragonal lattice distortion is illustrated on the example of zirconia partially stabilized by magnesium. The combination of electron backscatter diffraction and X-ray diffraction is shown to be a suitable method for local and quantitative phase analyses in materials with composition gradients on the sub-micrometre scale.

Online 10 October 2012


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J. Appl. Cryst. (2012). 45, 1145-1155  [ doi:10.1107/S0021889812040782 ]

A method for intragranular orientation and lattice strain distribution determination

N. R. Barton and J. V. Bernier

Synopsis: An inversion method for obtaining intragranular lattice orientation distributions as well as orientation-dependent lattice strains is developed and applied to high-energy X-ray diffraction data regarding the [alpha] [rightwards arrow] [epsilon] phase transition in iron.

Online 8 November 2012


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J. Appl. Cryst. (2012). 45, 1156-1161  [ doi:10.1107/S002188981203734X ]

Crystal sample pins and a storage cassette system compatible with the protein crystallography beamlines at both the Photon Factory and SPring-8

M. Fujihashi, M. Hiraki, G. Ueno, S. Baba, H. Murakami, M. Suzuki, N. Watanabe, I. Tanaka, A. Nakagawa, S. Wakatsuki, M. Yamamoto and K. Miki

Synopsis: A new cassette system for protein cryocrystallography has been developed. This system is compatible with crystal-exchange robots installed at both SPring-8 and the Photon Factory.

Online 25 October 2012


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J. Appl. Cryst. (2012). 45, 1162-1172  [ doi:10.1107/S0021889812039283 ]

Common volume functions and diffraction line profiles of polyhedral domains

A. Leonardi, M. Leoni, S. Siboni and P. Scardi

Synopsis: A general approach is proposed for the computation of the common volume function and of the corresponding X-ray powder diffraction line profile for polyhedral particles.

Online 8 November 2012


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J. Appl. Cryst. (2012). 45, 1173-1181  [ doi:10.1107/S0021889812041611 ]

Optimizing the experimental design of texture goniometry

F. Bachmann, H. Schaeben and R. Hielscher

Synopsis: An optimized data collection strategy for adaptively refined successive X-ray pole figure measurements is presented. Numerical results of a travelling salesman problem minimizing the measurement time of highly irregular pole figure measurement grids are compared.

Online 15 November 2012


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J. Appl. Cryst. (2012). 45, 1182-1186  [ doi:10.1107/S002188981203974X ]

Experimental analysis of overall thermal properties of Nd:La2CaB10O19 crystals

J. Zhang, Y. Wu, G. Zhang, Y. Li and Y. Wu

Synopsis: The thermophysical properties of Nd3+-doped La2CaB10O19 crystals were fully analyzed along the a, b, c, c*, a*, <110> and <110>* crystalline directions. The calculated Jackson factors of a series of observed faces on the crystal show that the liquid-solid interface is a smooth surface when the crystal grows from solution.

Online 25 October 2012


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J. Appl. Cryst. (2012). 45, 1187-1197  [ doi:10.1107/S0021889812044147 ]

Rietveld refinement and structure verification using `Morse' restraints

I. S. Bushmarinov, A. O. Dmitrienko, A. A. Korlyukov and M. Yu. Antipin

Synopsis: A new restraint scheme based on Morse bond potential is introduced. A statistical analysis of bond lengths refined with these restraints is demonstrated to be useful for detection of wrong Rietveld refined structures.

Online 15 November 2012


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J. Appl. Cryst. (2012). 45, 1198-1207  [ doi:10.1107/S0021889812037752 ]

Structure and thermal expansion of sulfuric acid octahydrate

H. E. Maynard-Casely, H. E. A. Brand and K. S. Wallwork

Synopsis: A new structure is proposed for sulfuric acid octahydrate. The structure and thermal expansion behaviour were determined using synchrotron powder diffraction methods.

Online 10 October 2012


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J. Appl. Cryst. (2012). 45, 1208-1218  [ doi:10.1107/S0021889812039891 ]

A new method for evaluating the size of plate-like precipitates by small-angle scattering

F. De Geuser, F. Bley and A. Deschamps

Synopsis: A methodology is presented for extracting the thickness and length of plate-like precipitates from streaking that appears in the small-angle scattering patterns of moderately textured polycrystalline samples.

Online 8 November 2012


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J. Appl. Cryst. (2012). 45, 1219-1227  [ doi:10.1107/S0021889812039945 ]

Time-of-flight Bragg scattering from aligned stacks of lipid bilayers using the Liquids Reflectometer at the Spallation Neutron Source

J. Pan, F. A. Heberle, J. R. Carmichael, J. F. Ankner and J. Katsaras

Synopsis: A procedure to use time-of-flight neutron diffraction at the Spallation Neutron Source to exploit structures of aligned stacks of lipid bilayers is reported. The method was verified by two well known lipid bilayers and then applied to elucidate the impact imparted by the antimicrobial peptide alamethicin on membranes with and without cholesterol.

Online 8 November 2012


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J. Appl. Cryst. (2012). 45, 1228-1235  [ doi:10.1107/S0021889812042161 ]

A superbright X-ray laboratory microsource empowered by a novel restoration algorithm

L. De Caro, D. Altamura, F. A. Vittoria, G. Carbone, F. Qiao, L. Manna and C. Giannini

Synopsis: A first-generation-synchrotron-class X-ray laboratory microsource, in combination with a new restoration algorithm, was used to probe nanoscale-assembled superstructures with grazing-incidence small-angle X-ray scattering. The proposed algorithm allows the virtual enhancement of the instrument brilliance, improving signal-to-noise ratio and fringe visibility and reaching performances comparable to third-generation synchrotron radiation beamlines.

Online 15 November 2012


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J. Appl. Cryst. (2012). 45, 1236-1247  [ doi:10.1107/S0021889812042185 ]

Magnetic symmetry in the Bilbao Crystallographic Server: a computer program to provide systematic absences of magnetic neutron diffraction

S. V. Gallego, E. S. Tasci, G. de la Flor, J. M. Perez-Mato and M. I. Aroyo

Synopsis: MAGNEXT is a new computer program available from the Bilbao Crystallographic Server (http://www.cryst.ehu.es) that provides symmetry-forced systematic absences or extinction rules of magnetic nonpolarized neutron diffraction.

Online 15 November 2012


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J. Appl. Cryst. (2012). 45, 1248-1253  [ doi:10.1107/S0021889812039581 ]

Time-of-flight studies of multiple Bragg reflections in cylindrically bent perfect crystals

P. Mikula, M. Furusaka, K. Ohkubob and J. Saroun

Synopsis: The elastic deformation produced by the cylindrical bending in a bent perfect crystal can enormously strengthen the multiple Bragg reflection effects, which can then be investigated even at small neutron sources.

Online 25 October 2012


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J. Appl. Cryst. (2012). 45, 1254-1260  [ doi:10.1107/S0021889812041283 ]

Special directions in momentum space. II. Hexagonal, tetragonal and trigonal symmetries

G. Kontrym-Sznajd and M. Samsel-Czekala

Synopsis: Special directions in the Brillouin zone for hexagonal, tetragonal and trigonal lattices are defined. They optimize a description of various physical quantities having full symmetry of the Brillouin zone, and they define the projections, measured either in Compton scattering or in positron annihilation experiments, that allow reconstruction of electron momentum densities with the highest efficiency.

Online 15 November 2012


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J. Appl. Cryst. (2012). 45, 1261-1269  [ doi:10.1107/S0021889812042720 ]

The AMPIX electrochemical cell: a versatile apparatus for in situ X-ray scattering and spectroscopic measurements

O. J. Borkiewicz, B. Shyam, K. M. Wiaderek, C. Kurtz, P. J. Chupas and K. W. Chapman

Synopsis: A sample environment that enables in situ X-ray studies of battery materials during electrochemical cycling is presented.

Online 15 November 2012


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J. Appl. Cryst. (2012). 45, 1270-1277  [ doi:10.1107/S0021889812040113 ]

TALP: a multisolution direct-space strategy for solving molecular crystals from powder diffraction data based on restrained least squares

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

Synopsis: The new direct-space strategy TALP for ab initio crystal structure determination, consisting of a sophisticated search algorithm coupled to fast restrained least-squares refinements, is described and tested on laboratory X-ray powder diffraction data of 14 molecular compounds.

Online 8 November 2012


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J. Appl. Cryst. (2012). 45, 1278-1286  [ doi:10.1107/S002188981204191X ]

Gaussian deconvolution: a useful method for a form-free modeling of scattering data from mono- and multilayered planar systems

C. L. P. Oliveira, B. B. Gerbelli, E. R. T. Silva, F. Nallet, L. Navailles, E. A. Oliveira and J. S. Pedersen

Synopsis: A new method for analysis of scattering data from lamellar bilayer systems is presented. The method employs a form-free description of the cross-section structure of the bilayer and the fit is performed directly to the scattering data, introducing also a structure factor when required.

Online 15 November 2012


 

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J. Appl. Cryst. (2012). 45, 1287-1294  [ doi:10.1107/S0021889812041155 ]

VLD algorithm and hybrid Fourier syntheses

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

Synopsis: The VLD (vive la difference) phasing algorithm is combined with hybrid Fourier syntheses to solve ab initio small and medium-size structures and proteins.

Online 15 November 2012


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J. Appl. Cryst. (2012). 45, 1295-1302  [ doi:10.1107/S0021889812040484 ]

Quantitative analysis of turbostratically disordered nontronite with a supercell model calibrated by the PONKCS method

X. Wang, R. D. Hart, J. Li, R. G. McDonald and A. van Riessen

Synopsis: A supercell structural model is calibrated with the PONKCS (partial or no known crystal structure) method to quantify turbostratically disordered nontronite in laterite ores using synchrotron diffraction data.

Online 15 November 2012


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J. Appl. Cryst. (2012). 45, 1303-1308  [ doi:10.1107/S0021889812037764 ]

A new method of calculating interplanar spacing: the position-factor method

Q. Fan

Synopsis: A new position-factor method is proposed to calculate the interplanar spacing of a crystal.

Online 10 October 2012


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J. Appl. Cryst. (2012). 45, 1309-1313  [ doi:10.1107/S0021889812039015 ]

Glass-like structure of a lead-based relaxor ferroelectric

A. Bosak, D. Chernyshov and S. Vakhrushev

Synopsis: On the basis of diffuse scattering analysis, the structure of lead-based relaxors is shown to correspond to the specific dipole glassy state, as opposed to the concept of polar nanoregions.

Online 10 October 2012


short communications


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J. Appl. Cryst. (2012). 45, 1314-1317  [ doi:10.1107/S002188981203960X ]

On the use of modification functions when Fourier transforming total scattering data

A. K. Soper and E. R. Barney

Synopsis: A recent paper has proposed a revised version of the Lorch modification function used to Fourier transform radiation total scattering data. The present paper compares the results of using the revised function with those from using the original Lorch function.

Online 25 October 2012


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J. Appl. Cryst. (2012). 45, 1318-1320  [ doi:10.1107/S0021889812040022 ]

High-energy ultra-small-angle X-ray scattering instrument at the Advanced Photon Source

J. Ilavsky, A. J. Allen, L. E. Levine, F. Zhang, P. R. Jemian and G. G. Long

Synopsis: A Bonse-Hart-type ultra-small-angle X-ray scattering instrument, exploiting Si(440) crystal optics using higher than 20 keV X-rays, is under development. This instrument has a q resolution of ~2 × 10-5 Å-1 and scattering vector range from 2 × 10-5 to 1.8 Å-1 and shows promise for future operations.

Online 8 November 2012


computer programs


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J. Appl. Cryst. (2012). 45, 1321-1329  [ doi:10.1107/S0021889812043026 ]

PASCal: a principal axis strain calculator for thermal expansion and compressibility determination

M. J. Cliffe and A. L. Goodwin

Synopsis: The web-based program PASCal (http://pascal.chem.ox.ac.uk) is introduced as a tool for determining principal coefficients of thermal expansion and compressibilities using variable-pressure and variable-temperature lattice parameter data. The additional scientific insight provided by this analysis is illustrated with reference to three case studies: the metal-organic framework Cu-SIP-3, the molecular crystal [beta]-HMX and the mineral malayaite.

Online 15 November 2012


laboratory notes


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J. Appl. Cryst. (2012). 45, 1330-1333  [ doi:10.1107/S0021889812037880 ]

A fast, simple and robust protocol for growing crystals in the lipidic cubic phase

M. Aherne, J. A. Lyons and M. Caffrey

Synopsis: A simple robust manual protocol for producing crystals in the lipidic cubic phase in less than an hour is described. It is designed to provide newcomers to the in meso method for crystallizing membrane proteins with experience of preparing, handling and growing crystals in the sticky and viscous lipidic mesophase.

Online 10 October 2012


 

J. Appl. Cryst. (2012). 45, 1334-1338

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