Journal of Applied Crystallography

Volume 38, Part 1 (February 2005)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Secondary electron image of a crystalline iron ore sinter phase, produced by heating to 1533 K and then cooling. Courtesy of N. V. Y. Scarlett, I. C. Madsen, M. I. Pownceby & A. N. Christensen [J. Appl. Cryst. (2004), 37, 362-368].

topical reviews


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J. Appl. Cryst. (2005). 38, 1-29  [ doi:10.1107/S0021889804029516 ]

Stress analysis of polycrystalline thin films and surface regions by X-ray diffraction

U. Welzel, J. Ligot, P. Lamparter, A. C. Vermeulen and E. J. Mittemeijer

Synopsis: This paper reviews methods of diffraction stress analysis of thin films and surface regions. The cases of macroscopically elastically isotropic and anisotropic specimens are dealt with.

Online 19 January 2005


research papers


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J. Appl. Cryst. (2005). 38, 30-37  [ doi:10.1107/S0021889804023441 ]

Determination of single-crystal elasticity constants in a cubic phase within a multiphase alloy: X-ray diffraction measurements and inverse-scale transition modelling

S. Fréour, D. Gloaguen, M. François, A. Perronnet and R. Guillén

Synopsis: A new approach is developed in order to determine single-crystal elasticity constants of a cubic phase from the analysis of a multiphase polycrystal. This inverse method is based on the coupling of a three-scale self-consistent micro-mechanical model with diffraction lattice strain measurements involving in situ pure elastic loading.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 38-54  [ doi:10.1107/S0021889804025518 ]

Advances in protein and small-molecule charge-density refinement methods using MoPro

C. Jelsch, B. Guillot, A. Lagoutte and C. Lecomte

Synopsis: Structure and electron-density refinement of large molecules and macromolecules with the program MoPro, useful constraints, restraints, new functionalities and application examples, are described.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 55-61  [ doi:10.1107/S0021889804025841 ]

Effects of Bragg peak profiles and nanoparticle sizes on the real-space pair distribution function

I.-K. Jeong, M. J. Graf and R. H. Heffner

Synopsis: The effects of the instrument resolution functions and nanoparticle sizes on structural information obtained from the real-space pair distribution function are discussed using synthetic powder diffraction data.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 62-68  [ doi:10.1107/S0021889804026822 ]

A `static' high-resolution X-ray diffractometer

P. F. Fewster

Synopsis: A new diffractometer is described that requires no moving parts and can collect high-resolution X-ray data almost instantaneously. Example data are presented for InGaAs/GaAs and SiGe/Si multilayer structures.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 69-77  [ doi:10.1107/S0021889804027566 ]

Finding a cold needle in a warm haystack: infrared imaging applied to locating cryocooled crystals in loops

E. H. Snell, M. J. van der Woerd, M. D. Miller and A. M. Deacon

Synopsis: The use of infrared imaging to locate crystals mounted in cryoloops cryocooled in a nitrogen gas stream at 100 K is demonstrated.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 78-86  [ doi:10.1107/S0021889804027724 ]

SAXS of self-assembled nanocomposite films with oriented two-dimensional cylinder arrays: an advanced method of evaluation

W. Ruland and B. Smarsly

Synopsis: Samll-angle X-ray scattering of thin films with oriented two-dimensional cylindrical hexagonal mesostructures is evaluated.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 87-90  [ doi:10.1107/S0021889804028055 ]

Reduction in diffuso-convective disturbances in nanovolume protein crystallization experiments

D. C. Carter, P. Rhodes, D. E. McRee, L. W. Tari, D. R. Dougan, G. Snell, E. Abola and R. C. Stevens

Synopsis: Experimental observations and computational simulations suggest marked reduction in diffuso-convective disturbances in nanoliter-volume protein crystallization drops, leading to enhanced crystal quality as measured by diffraction and mosaicity.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 91-96  [ doi:10.1107/S0021889804028195 ]

Distribution and Burgers vectors of dislocations in semiconductor wafers investigated by rocking-curve imaging

D. Lübbert, C. Ferrari, P. Mikulík, P. Pernot, L. Helfen, N. Verdi, D. Korytár and T. Baumbach

Synopsis: The method called `rocking-curve imaging' (RCI) has recently been developed to visualize lattice imperfections in large crystals such as semiconductor wafers with high spatial resolution. In this article, an extension of the method is proposed by which dislocation densities in large-scale samples (semiconductor wafer crystals) can be quantified and their variation across the sample surface determined in an instrumentally simple way.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 97-106  [ doi:10.1107/S0021889804028328 ]

The intersect distribution of the regular tetrahedron

S. Ciccariello

Synopsis: The intersect distribution of the regular tetrahedron has an algebraic form throughout the full range of distances.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 107-111  [ doi:10.1107/S0021889804028894 ]

Characterization of a hybrid Monte Carlo search algorithm for structure determination

A. J. Markvardsen, K. Shankland, W. I. F. David and G. Didlick

Synopsis: The parameters controlling a hybrid Monte Carlo sampling algorithm, as applied to the problem of crystal structure determination from powder diffraction data, have been characterized with the aid of a system for distributed computing.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 112-120  [ doi:10.1107/S0021889804028717 ]

Bainite and stress-induced martensite in an AISI type 300 steel: an X-ray diffraction study of the microstructure by the Rietveld method

P. Sahu

Synopsis: An X-ray diffraction study of the microstructure during phase transformations in an AISI type 300 steel is described.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 121-125  [ doi:10.1107/S0021889804030250 ]

Automated detection of disulfide bridges in electron density maps using linear discriminant analysis

T. R. Ioerger

Synopsis: The ability to recognize disulfide bridges automatically in electron density maps would be useful to both protein crystallographers and automated model-building programs. A computational method is described for recognizing disulfide bridges in uninterpreted maps based on linear discriminant analysis.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 126-131  [ doi:10.1107/S0021889804029206 ]

X-ray scattering from unilamellar lipid vesicles

M. R. Brzustowicz and A. T. Brunger

Synopsis: An improved small-angle X-ray scattering method for determining asymmetric lipid bilayer structure in unilamellar vesicles is presented.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 132-138  [ doi:10.1107/S0021889804029528 ]

Ostwald ripening of cobalt precipitates in silica aerogels? An ultra-small-angle X-ray scattering study

A. Braun, J. Ilavsky, B. C. Dunn, P. R. Jemian, F. E. Huggins, E. M. Eyring and G. P. Huffman

Synopsis: Silica aerogels were doped with cobalt, reduced, and studied with ultra-small-angle X-ray scattering. A scattering pattern rich in structure extends over nearly four orders of magnitude in q space, covering real space from 5 to 3000 Å, exposing micropores, mesopores and macropores for all aerogels.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 139-146  [ doi:10.1107/S0021889804029504 ]

The defect structure of Y- and N-doped zirconia

I. Kaiser-Bischoff, H. Boysen, F. Frey, J.-U. Hoffmann, D. Hohlwein and M. Lerch

Synopsis: The structural disorder of a quaternary zirconia single crystal in the system Zr-Y-O-N has been refined from diffuse neutron scattering data.

Online 19 January 2005


 

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J. Appl. Cryst. (2005). 38, 147-151  [ doi:10.1107/S0021889804029000 ]

In situ anomalous small-angle X-ray scattering from metal particles in supported-metal catalysts. I. Theory

H. Brumberger, D. Hagrman, J. Goodisman and K. D. Finkelstein

Synopsis: For a three-phase system, it is shown under what conditions the difference between scattering at two different X-ray wavelengths is the scattering of a two-phase system. From such measurements on a supported-metal catalyst, the particle size distribution of the metal particles is extracted.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 152-157  [ doi:10.1107/S0021889804030638 ]

Shannon information as a measure of distortion in coordination polyhedra

E. Lalik

Synopsis: A logarithmic function of bond orders, mathematically based on the Shannon entropy, has been proposed as a measure of distortion of MOn polyhedra and is found to correlate with the shortest-bond order within MO6 octahedra for MoO3 and other transition metal compounds.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 158-167  [ doi:10.1107/S0021889804031231 ]

Comparative evaluation of the March and generalized spherical harmonic preferred orientation models using X-ray diffraction data for molybdite and calcite powders

H. Sitepu, B. H. O'Connor and D. Li

Synopsis: The results of a comparative evaluation of the March model and the generalized spherical harmonic description for preferred orientation using X-ray powder diffraction data for molybdite (MoO3) and calcite show that the generalized spherical harmonic description generally provides superior figures-of-merit compared with the March model.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 168-182  [ doi:10.1107/S0021889804031425 ]

X-ray absorption, refraction and resonant scattering tensors in selenated protein crystals: implications for data collection strategies in macromolecular crystallography

G. Bricogne, S. C. Capelli, G. Evans, A. Mitschler, P. Pattison, P. Roversi and M. Schiltz

Synopsis: X-ray optical and resonant scattering tensors were derived from polarized fluorescence measurements on a selenated protein crystal. The knowledge of these tensors allows the optimization of the phasing signal in an anomalous diffraction experiment.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 183-192  [ doi:10.1107/S0021889804030675 ]

Analysis of the mosaic structure of an ordered (Al,Ga)N layer

L. Kirste, K. M. Pavlov, S. T. Mudie, V. I. Punegov and N. Herres

Synopsis: The mosaic structure of an (Al,Ga)N layer grown on (0001) sapphire showing natural ordering was studied by high-resolution X-ray diffraction (HRXRD) reciprocal-space mapping. The evaluation followed two paths: (i) a procedure based on the Williamson-Hall plot and (ii) a new approach based on the statistical diffraction theory.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 193-198  [ doi:10.1107/S0021889804031474 ]

Likelihood weighting of partial structure factors using spline coefficients

K. Cowtan

Synopsis: A method for the weighting of structure factors from an incomplete and inaccurate model is described which relies on the fitting of smooth spline functions of resolution. This approach is used to investigate the stability of the problem when data are limited.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 199-210  [ doi:10.1107/S0021889804031450 ]

Rietveld texture analysis of complex oxides: examples of polyphased Bi2223 superconducting and Co349 thermoelectric textured ceramics characterization using neutron and X-ray diffraction

E. Guilmeau, D. Chateigner, J. Noudem, R. Funahashi, S. Horii and B. Ouladdiaf

Synopsis: Rietveld texture analysis is applied to characterize the texture of polyphased superconducting cuprates and thermoelectric cobaltites. The anisotropy of the compounds is linked to the physical properties.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 211-216  [ doi:10.1107/S0021889804031498 ]

Characterization of ordered mesoporous films on silicon (001) surface using X-ray and electron diffraction

P.-H. Liu, K.-J. Chao, X.-J. Guo, K.-Y. Huang, Y.-R. Lee, C.-W. Cheng, M.-S. Chiu and S.-L. Chang

Synopsis: The coexistence of two-dimensional non-centered, two-dimensional centered rectangular columnar structures and three-dimensional tetragonal pore structure was detected in a mesoporous silica thin film on an Si wafer.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 217-222  [ doi:10.1107/S0021889804031802 ]

Ab initio structure solution of nucleic acids and proteins by direct methods: reciprocal-space and real-space approach

K. Chowdhury, S. Bhattacharya and M. Mukherjee

Synopsis: A combined reciprocal-space-real-space approach is described for solving macromolecular structures. The methodology has been found to be successful in redetermining the ab initio structures of six nucleic acids and proteins with data resolution up to 1.7 Å.

Online 19 January 2005


computer programs


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J. Appl. Cryst. (2005). 38, 223-227  [ doi:10.1107/S0021889804027311 ]

CURVIS: a program to study and analyse crystallographic structures and phase transitions

S. Piotto and R. Nesper

Synopsis: CURVIS is a computer program capable of visualizing crystallographic structures and hyperbolic surfaces, and of calculating and representing their curvatures during phase transitions.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 228-231  [ doi:10.1107/S0021889804027074 ]

COMPACK: a program for identifying crystal structure similarity using distances

J. A. Chisholm and S. Motherwell

Synopsis: A method is presented for comparing crystal structures to identify similarity in molecular packing environments.

Online 19 January 2005


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J. Appl. Cryst. (2005). 38, 232-236  [ doi:10.1107/S0021889804030845 ]

VALTOPO: a program for the determination of atomic and molecular properties from experimental electron densities

R. Bianchi and A. Forni

Synopsis: A new program, VALTOPO, for the determination of electrostatic properties from accurate X-ray diffraction data and for the analysis of experimental electron densities with the quantum theory of atoms in molecules, is presented.

Online 19 January 2005


computer program abstracts


 

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J. Appl. Cryst. (2005). 38, 237-238  [ doi:10.1107/S0021889804031528 ]

FINDSYM: program for identifying the space-group symmetry of a crystal

H. T. Stokes and D. M. Hatch

Synopsis: The aim of this program is to identify the space-group symmetry and give the lattice parameters and Wyckoff positions of the atoms in a standard setting, no matter what setting the original information is given in.

Online 19 January 2005


book reviews


 

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J. Appl. Cryst. (2005). 38, 239  [ doi:10.1107/S0021889804029176 ]

X-ray Scattering from Semiconductors

Online 19 January 2005


international union of crystallography


 

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J. Appl. Cryst. (2005). 38, 240-245  [ doi:10.1107/S0021889804029541 ]

Notes for authors 2005

Online 19 January 2005


 

J. Appl. Cryst. (2005). 38, 246-248

forthcoming meetings and short courses


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