Journal of Applied Crystallography

Volume 40, Part 5 (October 2007)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Molecular electrostatic potential of thymidine mapped on the charge density isosurface at 0.5 e Å-3 using MolIso. Courtesy of C. B. Huebschle & P. Luger [J. Appl. Cryst. (2006), 39, 901-904].

research papers


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J. Appl. Cryst. (2007). 40, 813-819  [ doi:10.1107/S0021889807030403 ]

Data reduction practice in X-ray reflectometry

F. Salah, B. Harzallah and A. van der Lee

Synopsis: Data reduction practice in X-ray reflectometry is described. The several approaches for applying certain corrections, such as background subtraction, geometrical effects and normalization, are compared and discussed.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 820-833  [ doi:10.1107/S0021889807032207 ]

A comparison of modern data analysis methods for X-ray and neutron specular reflectivity data

A. van der Lee, F. Salah and B. Harzallah

Synopsis: Data analysis methods for specular X-ray and neutron reflectivity are compared. Genetic algorithms behave particularly well for relatively simple systems, but for more complicated systems, semi ab initio methods are needed to obtain the number of layers required to be used with the genetic algorithm.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 834-840  [ doi:10.1107/S0021889807031196 ]

The revenge of the Patterson methods. III. Ab initio phasing from powder diffraction data

M. C. Burla, R. Caliandro, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori and D. Siliqi

Synopsis: A Patterson deconvolution procedure is applied to powder diffraction data. Its efficiency is compared with the performance of direct methods.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 841-848  [ doi:10.1107/S0021889807032220 ]

Grain-size distributions and grain boundaries of chalcopyrite-type thin films

D. Abou-Ras, S. Schorr and H. W. Schock

Synopsis: The grain-size distributions obtained from electron-backscatter diffraction maps acquired on various chalcopyrite-type thin-film cross sections are represented well by lognormal distribution functions. The most frequent grain-boundary types in these thin films are 60°-<221>tet and 71°-<110>tet (near) [Sigma]3 twin boundaries.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 849-856  [ doi:10.1107/S0021889807032219 ]

New insights into crystallographic correlations between ferrite and cementite in lamellar eutectoid structures, obtained by SEM-FEG/EBSD and an indirect two-trace method

Y. D. Zhang, C. Esling, M. Calcagnotto, X. Zhao and L. Zuo

Synopsis: Four different ferrite/cementite orientation relationships in near-eutectoid steel are derived using SEM-FEG/EBSD (scanning electron microscopy-field emission gun/electron back-scatter diffraction) and an indirect two-trace method. The present results may give deep insight into the crystallography of pearlitic transformation and provide useful information for materials design through interface tailoring in steels.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 857-864  [ doi:10.1107/S0021889807034553 ]

Effect of texture on the intrinsic dissolution behaviour of acetylsalicylic acid and tolbutamide compacts

M. Tenho, J. Aaltonen, P. Heinänen, L. Peltonen and V.-P. Lehto

Synopsis: The compacts with a higher degree of texture had clearly lower intrinsic dissolution rate than the compacts with a lower degree of preferred orientation. It was also found that by using the results of the texture measurements, the particle habit of the compacted powder could be predicted.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 865-873  [ doi:10.1107/S0021889807036242 ]

Canonical correlation and quantitative phase analysis of microdiffraction patterns in bone-tissue engineering

A. Guagliardi, C. Giannini, M. Ladisa, A. Lamura, T. Laudadio, A. Cedola, S. Lagomarsino and R. Cancedda

Synopsis: A method is described that combines scanning microdiffraction techniques, Rietveld quantitative phase analysis and a statistical method known as canonical correlation analysis, to provide a two-dimensional mapping of phase concentrations.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 874-882  [ doi:10.1107/S0021889807034115 ]

Direct observation of elastic displacement modes by grazing-incidence X-ray diffraction

G. Prévot, A. Coati, B. Croset and Y. Garreau

Synopsis: Grazing-incidence X-ray diffraction is shown to be a direct tool for measuring the elastic displacement modes near the surface of a crystal. Applications of such measurements are performed on self-organized and vicinal surfaces.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 883-890  [ doi:10.1107/S0021889807036825 ]

Advances in ab initio protein phasing by Patterson deconvolution techniques

R. Caliandro, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo and D. Siliqi

Synopsis: The Patterson deconvolution method for ab initio protein phasing has been improved to cope with low-resolution data and light-atom structures.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 891-904  [ doi:10.1107/S0021889807030269 ]

Methods for obtaining the strain-free lattice parameter when using diffraction to determine residual stress

P. J. Withers, M. Preuss, A. Steuwer and J. W. L. Pang

Synopsis: This paper reviews the various methods by which the strain-free lattice parameter can be determined or inferred for a polycrystalline material. This is an essential, and often the most difficult, step in the determination of residual stresses using the diffraction method.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 905-911  [ doi:10.1107/S002188980703035X ]

High-resolution three-dimensional mapping of individual grains in polycrystals by topotomography

W. Ludwig, E. M. Lauridsen, S. Schmidt, H. F. Poulsen and J. Baruchel

Synopsis: An X-ray imaging geometry is presented that enables nondestructive, high-resolution tomographic characterization of individual grains in the bulk of polycrystals.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 912-918  [ doi:10.1107/S0021889807033833 ]

Toward fully fledged high-pressure macromolecular crystallography

E. Girard, A.-C. Dhaussy, B. Couzinet, J.-C. Chervin, M. Mezouar, R. Kahn, I. Ascone and R. Fourme

Synopsis: Innovations in high-pressure macromolecular crystallography allow this method to be applied in a pressure range extended beyond 2 GPa to crystals with very anisotropic habit and/or low-symmetry space group.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 919-923  [ doi:10.1107/S0021889807033663 ]

Relationship between structure and optical properties of lithium triborate

J. Etxebarria, J. Ortega and C. L. Folcia

Synopsis: Measurements of the optical rotation of LiB3O5 have been carried out along a birefringent section. The relationship between structure and optical properties of the material has been established.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 924-930  [ doi:10.1107/S0021889807033997 ]

Threading dislocations in domain-matching epitaxial films of ZnO

W.-R. Liu, W. F. Hsieh, C.-H. Hsu, K. S. Liang and F.S.-S. Chien

Synopsis: The characteristics of threading dislocations in ZnO epitaxial films grown on c-plane sapphire were investigated by X-ray diffraction and transmission electron microscopy. The structural properties obtained together with the capacitance signals measured by scanning capacitance microscopy provide an insight into the role of threading dislocations in governing the electrical properties of ZnO epi-films.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 931-937  [ doi:10.1107/S0021889807034073 ]

Advances in the free lunch method

R. Caliandro, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo and D. Siliqi

Synopsis: The `free lunch method' (non-measured reflection extrapolation) has been characterized and made more effective.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 938-944  [ doi:10.1107/S0021889807034565 ]

Shake-and-Bake on the grid

R. Miller, N. Shah, M. L. Green, W. Furey and C. M. Weeks

Synopsis: The focus of this paper is on the design, analysis, implementation and deployment of grid-based versions of SnB and BnP, programs based on the Shake-and-Bake method of molecular structure determination from X-ray diffraction data.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 945-949  [ doi:10.1107/S0021889807034863 ]

A double-supermirror monochromator for neutron instrumentation at Laboratoire Léon Brillouin

S. Désert, V. Thévenot, A. Gabriel, P. Permingeat, J. Oberdisse and A. Brûlet

Synopsis: The design and characteristics of a double-supermirror monochromator for neutron instrumentation are described.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 950-958  [ doi:10.1107/S0021889807037880 ]

Detailed analysis of gyroid structures in diblock copolymer thin films with synchrotron grazing-incidence X-ray scattering

S. Jin, J. Yoon, K. Heo, H.-W. Park, J. Kim, K.-W. Kim, T. J. Shin, T. Chang and M. Ree

Synopsis: A grazing-incidence X-ray scattering (GIXS) formula is derived for gyroid structures in substrate-supported thin films. Two-dimensional GIXS measurements were carried out for gyroid structures developed in polystyrene-b-polyisoprene diblock copolymer thin films supported on silicon substrates, and a quantitative analysis of the two-dimensional GIXS data was demonstrated successfully by using the scattering formula.

Online 5 September 2007


short communications


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J. Appl. Cryst. (2007). 40, 959-963  [ doi:10.1107/S0021889807033377 ]

Ewald construction and resolution function for rocking-curve small-angle neutron scattering experiments

N. Daniilidis, I. Dimitrov and X. S. Ling

Synopsis: An Ewald construction is applied to small-angle neutron scattering experiments from line-like objects, such as superconducting flux line lattices. The resolution function for rocking-curve measurements is derived from the beam collimation and wavelength spread.

Online 5 September 2007


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J. Appl. Cryst. (2007). 40, 964-965  [ doi:10.1107/S002188980703854X ]

Monte Carlo simulation of the effect of counting losses on measured X-ray intensities

T. Ida

Synopsis: The statistical properties of the counting loss based on conventional non-extended and extended dead-time models are examined by a Monte Carlo method. Practical formulae to estimate the statistical errors of the corrected intensities are also presented.

Online 5 September 2007


computer programs


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J. Appl. Cryst. (2007). 40, 966-972  [ doi:10.1107/S0021889807034681 ]

CLEARER: a new tool for the analysis of X-ray fibre diffraction patterns and diffraction simulation from atomic structural models

O. Sumner Makin, P. Sikorski and L. C. Serpell

Synopsis: A program developed to aid the interpretation of X-ray fibre diffraction data is described. The program enables manipulation of the data, data processing and diffraction simulation from model coordinates.

Online 5 September 2007


 

J. Appl. Cryst. (2007). 40, 973-974

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