Journal of Applied Crystallography

Volume 44, Part 1 (February 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, 1-12  [ doi:10.1107/S0021889810047898 ]

Energy-dispersive diffraction stress analysis under laboratory and synchrotron conditions: a comparative study

Ch. Genzel, S. Krahmer, M. Klaus and I. A. Denks

Synopsis: A conventional X-ray diffractometer was equipped for energy-dispersive diffraction and applied to depth-resolved residual stress analysis. The results obtained under laboratory conditions are in good agreement with measurements performed using synchrotron radiation.

Online 14 December 2010


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J. Appl. Cryst. (2011). 44, 13-16  [ doi:10.1107/S0021889810047928 ]

Bayesian approach to the Rietveld refinement of Poisson-distributed powder diffraction data

J. Bergmann and T. Monecke

Synopsis: The Rietveld method is based on a weighted least-squares fit of a model diffraction pattern to the step-scan data of a complete experimental X-ray or neutron diffraction pattern. As the most commonly used weights lead to a biased background estimate, an alternative method for refinement of Poisson-distributed experimental data is proposed that involves only changes to the input data and the weights of least-squares refinement.

Online 14 December 2010


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J. Appl. Cryst. (2011). 44, 17-24  [ doi:10.1107/S0021889810053082 ]

Three approaches to total quantitative phase analysis of organic mixtures using an external standard

M. Schreyer, L. Guo, M. Tjahjono and M. Garland

Synopsis: Three different approaches to a total quantitative phase analysis including all crystalline and amorphous phases of a three-component organic mixture are developed. These approaches are an extension of the external standard method introduced previously.

Online 11 January 2011


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J. Appl. Cryst. (2011). 44, 25-31  [ doi:10.1107/S0021889810053094 ]

A multicomponent calibration approach to the microabsorption problem involving inorganic mixtures

L. Guo, M. Tjahjono, M. Schreyer and M. Garland

Synopsis: A multicomponent calibration approach is presented and demonstrated, which can be used to reduce systematic bias in quantitative phase analysis. This approach offers practical advantages over the Brindley correction for microabsorption.

Online 11 January 2011


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J. Appl. Cryst. (2011). 44, 32-42  [ doi:10.1107/S0021889810049721 ]

Comparison of iterative desmearing procedures for one-dimensional small-angle scattering data

T. Vad and W. F. C. Sager

Synopsis: The quality and properties of simple iterative desmearing procedures - the Lake algorithm and the Van Cittert desmearing routine - have been tested by introducing different convergence criteria using both calculated and experimental small-angle neutron scattering data.

Online 11 January 2011


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J. Appl. Cryst. (2011). 44, 43-51  [ doi:10.1107/S0021889810045176 ]

Supercritical carbon dioxide behavior in porous silica aerogel

S. Ciccariello, Y. B. Melnichenko and L. He

Synopsis: Supercritical carbon dioxide within a porous silica aerogel behaves as a two-phase system formed by a film next to the silica walls and a remaining fluid phase. Small-angle neutron scattering allows one to determine the structural parameters of the involved phases.

Online 27 November 2010


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J. Appl. Cryst. (2011). 44, 52-59  [ doi:10.1107/S0021889810042470 ]

SMTK - a small-molecule toolkit library for crystallographic modelling and refinement

M. Sadki and D. J. Watkin

Synopsis: SMTK, a small-molecule toolkit library for crystallographic modelling and refinement, is described.

Online 27 November 2010


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J. Appl. Cryst. (2011). 44, 60-64  [ doi:10.1107/S0021889810047461 ]

Sample-displacement correction for whole-pattern profile fitting of powder diffraction data collected in capillary geometry

N. V. Y. Scarlett, M. R. Rowles, K. S. Wallwork and I. C. Madsen

Synopsis: Peak splitting observed in powder diffraction patterns collected during crystallization experiments was attributed to sample displacement arising from crystallites forming on the capillary walls rather than in the bulk of the capillary volume. A correction for this displacement is presented.

Online 27 November 2010


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J. Appl. Cryst. (2011). 44, 65-72  [ doi:10.1107/S0021889810049599 ]

X-ray topography of diamond using forbidden reflections: which defects do we really see?

A. A. Shiryaev, F. Masiello, J. Hartwig, I. N. Kupriyanov, T. A. Lafford, S. V. Titkov and Y. N. Palyanov

Synopsis: The results of X-ray topographic studies of diamonds using allowed and forbidden reflections are presented. The contributions of several types of point and extended defect to the image formation are evaluated.

Online 24 December 2010


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J. Appl. Cryst. (2011). 44, 73-83  [ doi:10.1107/S0021889810048922 ]

Angle calculations for a (2+3)-type diffractometer: focus on area detectors

C. M. Schlepütz, S. O. Mariager, S. A. Pauli, R. Feidenhans'l and P. R. Willmott

Synopsis: Angle calculations are presented for a (2+3)-type diffractometer in the vertical and horizontal geometry, focusing in particular on some special aspects when using area detectors.

Online 24 December 2010


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J. Appl. Cryst. (2011). 44, 84-92  [ doi:10.1107/S0021889810046194 ]

Structural investigation of thin diblock copolymer films using time-of-flight grazing-incidence small-angle neutron scattering

E. Metwalli, J.-F. Moulin, M. Rauscher, G. Kaune, M. A. Ruderer, U. Van Bürck, M. Haese-Seiller, R. Kampmann and P. Müller-Buschbaum

Synopsis: The structure of a diblock copolymer thin film at various film depths, from the substrate-polymer interface through the film bulk to the polymer-air interface, is simultaneously probed in a single measurement using the time-of-flight grazing-incidence small-angle neutron scattering technique. By utilizing the material characteristic Yoneda peak position parallel to the normal of the polymer film, information about the enrichments at both interfaces with one or the other block is gained.

Online 14 December 2010


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J. Appl. Cryst. (2011). 44, 93-101  [ doi:10.1107/S0021889810042391 ]

X-ray phase measurements as a probe of small structural changes in doped nonlinear optical crystals

S. L. Morelhão, C. M. R. Remédios, R. O. Freitas and A. O. dos Santos

Synopsis: Small changes in atomic coordinates caused by internal stresses in doped nonlinear optical crystals are investigated. Invariant triplet phases are measured via X-ray multiple diffraction experiments.

Online 27 November 2010


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J. Appl. Cryst. (2011). 44, 102-110  [ doi:10.1107/S0021889810044948 ]

High-throughput powder diffraction on beamline I11 at Diamond

J. E. Parker, S. P. Thompson, T. M. Cobb, F. Yuan, J. Potter, A. R. Lennie, S. Alexander, C. J. Tighe, J. A. Darr, J. C. Cockcroft and C. C. Tang

Synopsis: High-throughput synchrotron powder diffraction analysis on beamline I11 at Diamond is described. This is used to study a series of Fe-doped lanthanium nickelate nanoceramic materials produced by a high-throughput automated continuous hydrothermal flow reactor.

Online 27 November 2010


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J. Appl. Cryst. (2011). 44, 111-121  [ doi:10.1107/S0021889810042214 ]

Direct observation of B-site cation displacements in Pb-based complex perovskite relaxor oxides

K. Z. Baba-Kishi

Synopsis: B-site <110> displacements have been observed in the high-angle annular dark-field images of PbMg1/3Nb2/3O3 and PbZn1/3Nb2/3O3 recorded via a Cs-corrected scanning transmission electron microscope.

Online 27 November 2010


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J. Appl. Cryst. (2011). 44, 122-128  [ doi:10.1107/S0021889810048879 ]

Effect of necking on Czochralski-grown LiF crystals and its influence on crystalline perfection and the correlated physical properties

G. Bhagavannarayana, S. K. Kushwaha, Mohd. Shakir and K. K. Maurya

Synopsis: Necking and subsequent step growth processes in LiF single crystals grown by the Czochralski method were found to be very useful for growing good quality crystals. The observed correlation of the investigated physical properties of optical transparency, photoluminescence and dielectric properties with the crystalline perfection is discussed.

Online 14 December 2010


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J. Appl. Cryst. (2011). 44, 129-133  [ doi:10.1107/S0021889810043372 ]

Applying broadband terahertz time-domain spectroscopy to the analysis of crystalline proteins: a dehydration study

K. M. Tych, A. D. Burnett, C. D. Wood, J. E. Cunningham, A. R. Pearson, A. G. Davies and E. H. Linfield

Synopsis: Broadband terahertz time-domain spectroscopy and imaging have been used to measure the absorption of protein single crystals. A dehydration study of tetragonal hen egg white lysozyme is presented as a proof of concept.

Online 14 December 2010


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J. Appl. Cryst. (2011). 44, 134-149  [ doi:10.1107/S0021889810044742 ]

Analysis and modelling of structural disorder by the use of the three-dimensional pair distribution function method exemplified by the disordered twofold superstructure of decagonal Al-Cu-Co

P. Schaub, T. Weber and W. Steurer

Synopsis: The principles and application of three-dimensional pair distribution function techniques for analysing disorder based on diffuse scattering are presented and illustrated using the example of disorder in decagonal Al65Cu20Co15.

Online 14 December 2010


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J. Appl. Cryst. (2011). 44, 150-157  [ doi:10.1107/S0021889810050077 ]

A synchrotron tomographic energy-dispersive diffraction imaging study of the aerospace alloy Ti 6246

R. J. Cernik, C. C. T. Hansson, C. M. Martin, M. Preuss, M. Attallah, A. M. Korsunsky, J. P. Belnoue, T. S. Jun, P. Barnes, S. Jacques, T. Sochi and O. Lazzari

Synopsis: Tomographic energy-dispersive diffraction imaging (TEDDI) has been extended to high X-ray energies using a white-beam source on I15 at Diamond together with a CdZnTe detector. The TEDDI system was used to nondestructively characterize a linear friction weld in an aluminium alloy workpiece used for aerospace applications.

Online 24 December 2010


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J. Appl. Cryst. (2011). 44, 158-162  [ doi:10.1107/S0021889810052520 ]

Formation mechanism of black LiTaO3 single crystals through chemical reduction

T. Yan, F. Zheng, Y. Yu, S. Qin, H. Liu, J. Wang and D. Yu

Synopsis: The formation of black LiTaO3 single crystals through chemical reduction is found to be due mainly to the change in the chemical state of Ta. Evidence of oxygen vacancy creation during chemical reduction has also been obtained.

Online 24 December 2010


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J. Appl. Cryst. (2011). 44, 163-171  [ doi:10.1107/S0021889810050399 ]

Microstructural mapping of C60 phase transformation into disordered graphite at high pressure, using X-ray diffraction microtomography

M. Álvarez-Murga, P. Bleuet, L. Marques, C. Lepoittevin, N. Boudet, G. Gabarino, M. Mezouar and J.-L. Hodeau

Synopsis: Synchrotron-based X-ray diffraction microtomography was used to study simultaneously the phase distribution and microstructure of phase-transformation processes. This three-dimensional non-invasive imaging approach has been applied to understand the phase transformation of C60 rhombohedral polymer into disordered graphite at high pressure and high temperature.

Online 24 December 2010


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J. Appl. Cryst. (2011). 44, 172-176  [ doi:10.1107/S0021889810054725 ]

Poly(ethylene) oxide for small-molecule crystal growth in gelled organic solvents

D. Choquesillo-Lazarte and J. M. García-Ruiz

Synopsis: This paper describes the use of poly(ethylene) oxide as an organogelator and its application in crystallization in gels with organic solvents.

Online 15 January 2011


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J. Appl. Cryst. (2011). 44, 177-183  [ doi:10.1107/S0021889810052015 ]

Determining the energy-dependent X-ray flux variation of a synchrotron beamline using Laue diffraction patterns

C. Dejoie, M. Kunz, N. Tamura, C. Bousige, K. Chen, S. Teat, C. Beavers and C. Baerlocher

Synopsis: A new method to determine the energy-dependent variation of the X-ray flux of a synchrotron beamline based on the comparison between observed intensities and the calculated intensities of a well known structure has been developed.

Online 11 January 2011


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J. Appl. Cryst. (2011). 44, 184-192  [ doi:10.1107/S0021889810043955 ]

Theoretical and experimental developments for accurate determination of crystallinity of cellulose I materials

C. Driemeier and G. A. Calligaris

Synopsis: This work defines the crystallinity of cellulose I materials on a dry-weight basis.

Online 14 December 2010


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J. Appl. Cryst. (2011). 44, 193-199  [ doi:10.1107/S002188981005394X ]

Phasing medium-size structures and proteins by the VLD algorithm

M. C. Burla, C. Giacovazzo and G. Polidori

Synopsis: The ab initio phasing algorithm VLD has been modified and applied to small- and medium-size structures and to proteins.

Online 15 January 2011


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J. Appl. Cryst. (2011). 44, 200-212  [ doi:10.1107/S0021889810053446 ]

Development of ultra-small-angle X-ray scattering-X-ray photon correlation spectroscopy

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

Synopsis: Ultra-small-angle X-ray scattering-based X-ray photon correlation spectroscopy (XPCS) is developed to probe long-time-scale equilibrium or non-equilibrium dynamics in a scattering vector range between those of dynamical light scattering and conventional XPCS.

Online 11 January 2011


short communications


 

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Open access]

J. Appl. Cryst. (2011). 44, 213-215  [ doi:10.1107/S0021889810042561 ]

Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?

K. S. Eccles, S. P. Stokes, C. A. Daly, N. M. Barry, S. P. McSweeney, D. J. O'Neill, D. M. Kelly, W. B. Jennings, O. M. Ní Dhubhghaill, H. A. Moynihan, A. R. Maguire and S. E. Lawrence

Synopsis: An evaluation of the Bruker SMART X2S for the collection of crystallographic diffraction data, structure solution and refinement is carried out with a variety of materials with different electron densities, presenting some of the successes and challenges of automation in chemical crystallography.

Online 27 November 2010


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J. Appl. Cryst. (2011). 44, 216-218  [ doi:10.1107/S0021889810049046 ]

Verification of the elastic constants for [alpha]-Al2O3 using high-resolution neutron diffraction

E. H. Kisi, C. J. Howard and J. Zhang

Synopsis: A recent revision of the elastic constants for [alpha]-Al2O3 (corundum) has been verified on the basis of diffraction elastic constants measured by neutron diffraction from a solid polycrystalline sample under applied uniaxial stress.

Online 24 December 2010


computer programs


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J. Appl. Cryst. (2011). 44, 219-220  [ doi:10.1107/S0021889810044614 ]

DiffractWD: an open-source program for powder pattern comparison and visualization

V. Vreshch

Synopsis: The program DiffractWD provides tools for powder pattern visualization and analysis.

Online 27 November 2010


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J. Appl. Cryst. (2011). 44, 221-224  [ doi:10.1107/S0021889810048557 ]

SAXSMorph: a program for generating representative morphologies for two-phase materials from small-angle X-ray and neutron scattering data

B. Ingham, H. Li, E. L. Allen and M. F. Toney

Synopsis: SAXSMorph is a useful program for obtaining three-dimensional representative morphologies from small-angle X-ray and neutron scattering data. It is user-friendly stand-alone software that can be used in a variety of software environments.

Online 14 December 2010


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J. Appl. Cryst. (2011). 44, 225-229  [ doi:10.1107/S0021889810049411 ]

J-ICE: a new Jmol interface for handling and visualizing crystallographic and electronic properties

P. Canepa, R. M. Hanson, P. Ugliengo and M. Alfredsson

Synopsis: A new interface for Jmol has been developed, called J-ICE, for handling and visualizing crystallographic and electronic properties entirely via a web server, i.e. without the burden of installing complex packages. J-ICE can also be employed as an import/export tool, to transform universal CIF or Protein Data Bank structure files (from experiment or previous calculations) into an input format compatible with programs such as CRYSTAL09, CASTEP, QUANTUM ESPRESSO and VASP.

Online 14 December 2010


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J. Appl. Cryst. (2011). 44, 230-237  [ doi:10.1107/S0021889810053835 ]

EPCryst: a computer program for solving crystal structures from powder diffraction data

X. Deng and C. Dong

Synopsis: A computer program is developed for solving crystal structures from powder diffraction data using models generated by an equivalent position combination algorithm based on unit-cell content and space-group information.

Online 11 January 2011


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J. Appl. Cryst. (2011). 44, 238-240  [ doi:10.1107/S0021889810042482 ]

MoleCoolQt - a molecule viewer for charge-density research

C. B. Hübschle and B. Dittrich

Synopsis: MoleCoolQt is a molecule viewer designed for experimental charge density studies with a user-friendly graphical user interface.

Online 27 November 2010


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J. Appl. Cryst. (2011). 44, 241-246  [ doi:10.1107/S0021889810048739 ]

The software package ANAELU for X-ray diffraction analysis using two-dimensional patterns

L. Fuentes-Montero, M. E. Montero-Cabrera and L. Fuentes-Cobas

Synopsis: Computer-based tools for inferring single-crystal stuctures and fibre textures from two-dimensional diffraction diagrams are presented.

Online 24 December 2010


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J. Appl. Cryst. (2011). 44, 247-251  [ doi:10.1107/S0021889810042305 ]

SINGLE: a program to control single-crystal diffractometers

R. J. Angel and L. W. Finger

Synopsis: SINGLE, a Windows program, can be used to control a variety of four-circle Eulerian-cradle single-crystal diffractometers including Hubers, the Stoe Stadi-4 and the Siemens P4.

Online 27 November 2010


laboratory notes


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J. Appl. Cryst. (2011). 44, 252-253  [ doi:10.1107/S0021889810044936 ]

A simple technique for consistently obtaining large single crystals of hen egg-white lysozyme in a concentration gradient of NiCl2

E. Magay and T.-S. Yoon

Synopsis: Capillaries inserted in a concentration gradient of NiCl2 act as suppressors of excessive nucleation, so that crystals of hen egg-white lysozyme of more than 2 mm in the longest dimension can be obtained regardless of its commercial origin.

Online 15 December 2010


international union of crystallography


 

[HTML version][PDF version]  [Open access]

J. Appl. Cryst. (2011). 44, 254-258  [ doi:10.1107/S0021889810044869 ]

Notes for authors 2011

Online 4 January 2011


 

J. Appl. Cryst. (2011). 44, 259-263

forthcoming meetings and short courses


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