Journal of Applied Crystallography

Volume 41, Part 5 (October 2008)



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[Cover illustration] Cover illustration: Two-dimensional grazing-incidence X-ray scattering pattern for a PS-b-PI thin film deposited on a silicon substrate. Courtesy of Sangwoo Jin et al. [J. Appl. Cryst. (2007), 40, 950-958].

research papers


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J. Appl. Cryst. (2008). 41, 831-835  [ doi:10.1107/S002188980802339X ]

Nondestructive characterization of ferrofluids by wide-angle synchrotron light diffraction: crystalline structure and size distribution of colloidal nanoparticles

A. Vorobiev, D. Chernyshov, G. Gordeev and D. Orlova

Synopsis: The crystal structure of colloidal particles in ferrofluids can be easily obtained in a fast synchrotron light diffraction experiment without any special treatment of the ferrofluid sample. Moreover, from the same diffraction patterns, parameters such as particle mean size and dispersion can be retrieved.

Online 16 August 2008


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J. Appl. Cryst. (2008). 41, 836-845  [ doi:10.1107/S0021889808022905 ]

POWTEX - the high-intensity time-of-flight diffractometer at FRM II for structure analysis of polycrystalline materials

H. Conrad, T. Brückel, W. Schäfer and J. Voigt

Synopsis: A neutron powder time-of-flight diffractometer for the FRM II reactor in Munich is described. It is expected to outperform existing diffractometers by at least an order of magnitude in data acquisition time.

Online 23 August 2008


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J. Appl. Cryst. (2008). 41, 846-853  [ doi:10.1107/S0021889808024643 ]

Helium cryostat synchrotron charge densities determined using a large CCD detector - the upgraded beamline D3 at DESY

W. Morgenroth, J. Overgaard, H. F. Clausen, H. Svendsen, M. R. V. Jørgensen, F. K. Larsen and B. B. Iversen

Synopsis: It is shown that short-wavelength, helium cryostat synchrotron X-ray diffraction data of excellent quality can be measured in a very short time to high resolution using a large Mar CCD detector at the D3 beamline at Hasylab, DESY in Hamburg.

Online 30 August 2008


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J. Appl. Cryst. (2008). 41, 854-867  [ doi:10.1107/S0021889808023911 ]

Quantitative estimation of incompatibility stresses and elastic energy stored in ferritic steel

A. Baczmanski, P. Lipinski, A. Tidu, K. Wierzbanowski and B. Pathiraj

Synopsis: The stresses in cold rolled ferritic steel are measured both in a cold rolled material and under tensile loaded conditions. Plastic incompatibility second-order stresses and stored elastic energy are determined for different orientations of a polycrystalline grain, using X-ray diffraction data and results of the self-consistent elasto-plastic model.

Online 5 September 2008


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J. Appl. Cryst. (2008). 41, 868-885  [ doi:10.1107/S0021889808026770 ]

Analysis of spin-echo small-angle neutron scattering measurements

R. Andersson, L. F. van Heijkamp, I. M. de Schepper and W. G. Bouwman

Synopsis: A toolkit for the analysis of spin-echo small-angle neutron scattering measurements is presented. A wide range of samples and their expected signals are discussed.

Online 13 September 2008


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J. Appl. Cryst. (2008). 41, 886-896  [ doi:10.1107/S0021889808025417 ]

Thermoelastic properties of magnesiowüstite, (Mg1-xFex)O: determination of the Anderson-Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures

I. G. Wood, L. Vocadlo, D. P. Dobson, G. D. Price, A. D. Fortes, F. J. Cooper, J. W. Neale, A. M. Walker, W. G. Marshall, M. G. Tucker, D. J. Francis, H. J. Stone and C. A. McCammon

Synopsis: The lattice parameters of Mg1-xFexO (x = 0.2, 0.3, 0.4) in the range P < 10.3 GPa and 300 < T < 986 K have been determined by time-of-flight neutron powder diffraction. Fitting all data simultaneously to a P-V-T-x equation of state leads to values for the temperature derivative of the isothermal incompressibility, [partial differential]KT/[partial differential]T, and the isothermal Anderson-Grünseisen parameter, [delta]T, of -0.024 (9) GPa K-1 and 4.0 (16) at 300 K.

Online 11 September 2008


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J. Appl. Cryst. (2008). 41, 897-905  [ doi:10.1107/S0021889808020402 ]

Spin echo scattering angle measurement at a pulsed neutron source

R. Pynn, M. R. Fitzsimmons, W. T. Lee, V. R. Shah, A. L. Washington, P. Stonaha and K. Littrell

Synopsis: A method for adapting spin echo scattering angle measurement to time-of-flight neutron sources is developed, tested and compared with traditional small-angle neutron scattering.

Online 16 August 2008


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J. Appl. Cryst. (2008). 41, 906-912  [ doi:10.1107/S0021889808020943 ]

Study of the effect of nano-sized precipitates on the mechanical properties of boron-added low-carbon steels by neutron scattering techniques

B. S. Seong, Y. R. Cho, E. J. Shin, S. I. Kim, S.-H. Choi, H. R. Kim and Y. J. Kim

Synopsis: The effect of nano-sized precipitates on the mechanical properties of boron-added low-carbon steels was studied by neutron scattering techniques such as powder diffraction, small-angle scattering and particle tracking autography.

Online 16 August 2008


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J. Appl. Cryst. (2008). 41, 913-917  [ doi:10.1107/S0021889808021018 ]

Automated sample-changing robot for solution scattering experiments at the EMBL Hamburg SAXS station X33

A. R. Round, D. Franke, S. Moritz, R. Huchler, M. Fritsche, D. Malthan, R. Klaering, D. I. Svergun and M. Roessle

Synopsis: An automated sample changer for small-angle X-ray scattering (SAXS) on protein in solution is reported. The technical implementation and integration to a synchrotron-based SAXS beamline is described.

Online 16 August 2008


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J. Appl. Cryst. (2008). 41, 918-929  [ doi:10.1107/S0021889808023078 ]

In situ ultra-small-angle X-ray scattering study of the solution-mediated formation and growth of nanocrystalline ceria

A. J. Allen, V. A. Hackley, P. R. Jemian, J. Ilavsky, J. M. Raitano and S.-W. Chan

Synopsis: A circulating fluid flow cell is described for the in situ ultra-small-angle X-ray scattering study of solution-mediated systems. Results are presented for the real-time formation and growth from homogenous solution of nanocrystalline ceria that reveal new aspects.

Online 16 August 2008


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J. Appl. Cryst. (2008). 41, 930-938  [ doi:10.1107/S0021889808026253 ]

An electron diffraction and Monte Carlo simulation study of diffuse scattering in Pb(Zr,Ti)O3

K. Z. Baba-Kishi, T. R. Welberry and R. L. Withers

Synopsis: A simple Monte Carlo model has been developed that convincingly reproduces the diffuse streaking that is observed on selected-area electron diffraction patterns of the rhombohedral phase of PZT. These results provide substantial evidence that the Pb as well as the Ti/Zr ions are displaced away from the centres of their coordination polydedra along cubic <111>c directions and that these displacements are correlated along chains that run along <111>c also.

Online 23 August 2008


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J. Appl. Cryst. (2008). 41, 939-943  [ doi:10.1107/S0021889808024862 ]

Birefringence images of micropipes viewed end-on in 6H-SiC single crystals

L. Ning, X. Hu, X. Xu, X. Chen, Y. Wang, S. Jiang and J. Li

Synopsis: The intensity contours of birefringence images for micropipes viewed end-on in 6H-SiC crystals have been derived based on Frank's theory.

Online 30 August 2008


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J. Appl. Cryst. (2008). 41, 944-949  [ doi:10.1107/S0021889808026952 ]

Applicability of real-space methods to diffraction strain measurements in single crystals

Ö. Kalenci and I. C. Noyan

Synopsis: It is shown through rigorous dynamical diffraction modeling that the ray tracing methods employed in kinematical diffraction analysis of strain become invalid for weakly deformed crystals that scatter in the dynamical limit. For an Si crystal illuminated by 12 keV X-rays, the kinematical formalisms should not be used if the strain gradient along the diffraction vector is smaller than 10-5 µm-1.

Online 5 September 2008


short communications


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J. Appl. Cryst. (2008). 41, 950-951  [ doi:10.1107/S0021889808027027 ]

Determination of average carbon number of petroleum waxes by X-ray diffraction

S. Kumar, S. P. Srivastava and H. U. Khan

Synopsis: The average carbon number of paraffin and microcrystalline waxes has been determined by X-ray diffraction. The results compare well with those obtained by gas chromatographic analysis.

Online 11 September 2008


computer programs


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J. Appl. Cryst. (2008). 41, 952-954  [ doi:10.1107/S0021889808022073 ]

WAP (version 2.0): an updated computing and visualization server for water molecules

S. Praveen, J. Ramesh, P. Sivasankari, G. Sowmiya and K. Sekar

Synopsis: Water Analysis Package is an updated computing and visualization server for the identification of water-mediated interactions in macromolecular structures.

Online 16 August 2008


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J. Appl. Cryst. (2008). 41, 955-957  [ doi:10.1107/S002188980802308X ]

Tormat: a program for the automated structural alignment of molecular conformations

Z. F. Weng, W. D. S. Motherwell and J. M. Cole

Synopsis: A description is given of an algorithm in the software Tormat that allows the comparison of molecular conformations in an automated manner.

Online 16 August 2008


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J. Appl. Cryst. (2008). 41, 958-962  [ doi:10.1107/S0021889808022231 ]

Fitting dynamical X-ray diffraction data over the World Wide Web

S. Stepanov and R. Forrest

Synopsis: The first implementation of fitting X-ray Bragg diffraction profiles from strained multilayer crystals at a remote web-based X-ray software server is presented.

Online 16 August 2008


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J. Appl. Cryst. (2008). 41, 963-968  [ doi:10.1107/S002188980802476X ]

MESPEUS: a database of the geometry of metal sites in proteins

K. Hsin, Y. Sheng, M. M. Harding, P. Taylor and M. D. Walkinshaw

Synopsis: This database includes contact distances and geometry around metal sites in proteins derived from structures in the Protein Data Bank determined to a resolution of 2.5 Å or better. It can be accessed by SQL queries or by a user-friendly web interface.

Online 23 August 2008


laboratory notes


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J. Appl. Cryst. (2008). 41, 969-971  [ doi:10.1107/S0021889808024667 ]

Control of the rate of evaporation in protein crystallization by the `microbatch under oil' method

B. Brumshtein, H. M. Greenblatt, A. H. Futerman, I. Silman and J. L. Sussman

Synopsis: A procedure is presented for controlling the rate of evaporation during `microbatch under oil' protein crystallization.

Online 30 August 2008


 

J. Appl. Cryst. (2008). 41, 972-973

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