(IUCr) Contents for Journal of Applied Crystallography Vol. 38 Part 2 (April 2005)

J. Appl. Cryst. (2005). 38, 249-259 [ doi:10.1107/S0021889804032662 ]

Solving molecular crystal structures from laboratory X-ray powder diffraction data with DASH: the state of the art and challenges

A. J. Florence, N. Shankland, K. Shankland, W. I. F. David, E. Pidcock, X. Xu, A. Johnston, A. R. Kennedy, P. J. Cox, J. S. O. Evans, G. Steele, S. D. Cosgrove and C. S. Frampton

Synopsis: Thirty-five molecular crystal structures, selected to form a series within which the degree of structural complexity increases systematically, have been redetermined from laboratory X-ray powder diffraction data using the computer program DASH, as part of on-going development of the simulated-annealing approach to structure solution.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 260-265 [ doi:10.1107/S0021889804033126 ]

High-resolution transmission electron microscopic investigations of molybdenum thin films on faceted -Al₂O₃

L. Wiehl, J. Oster and M. Huth

Synopsis: The facets on an [alpha] -Al₂O₃ (corundum) m plane were investigated and their orientations determined with high-resolution transmission electron microscopy. In addition, the epitaxial relationship of a thin Mo film with corundum is described.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 266-273 [ doi:10.1107/S0021889804033291 ]

Ab initio test of the Warren-Averbach analysis on model palladium nanocrystals

Z. Kaszkur, B. Mierzwa and J. Pielaszek

Synopsis: The Warren-Averbach peak shape analysis has been tested on model powder diffraction data from energy-relaxed metal nanocrystals. In the case of the lattice constant depending on size, the resulting column length distribution can be deformed and the strain distribution unreliable.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 274-279 [ doi:10.1107/S002188980403403X ]

Structural analysis of cell membrane complex of a hair fibre by micro-beam X-ray diffraction

N. Ohta, T. Oka, K. Inoue, N. Yagi, S. Kato and I. Hatta

Synopsis: Small-angle scattering experiments using a micro X-ray beam, which can be applied to a cuticle of 5 µm thickness, provide the structural information on the cell membrane complex without interference from other structures. For cosmetics application, the method is proposed as a good tool for studying the influence of shampoo, rinse or permanent solution upon the thickness of the [delta] and [beta] layers of the cell membrane complex in the hair cuticle.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 280-290 [ doi:10.1107/S0021889804034089 ]

Matrix-free integration of image-plate diffraction data

R. Müller and G. Roth

Synopsis: Matrix-free integration of area-detector diffraction data is developed to interpret data collections from single crystals, twinned or multi-phased crystals as well as quasicrystals.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 291-298 [ doi:10.1107/S0021889804034351 ]

X-ray microstructure characterization of ball-milled nanocrystalline microwave dielectric CaZrO₃ by Rietveld method

S. K. Manik and S. K. Pradhan

Synopsis: The formation mechanism, phase transition kinetics, structure and microstructure changes of the microwave dielectric CaZrO₃ in terms of lattice imperfections and relative phase abundances of individual phases have been estimated from the analysis of X-ray powder diffraction data of unmilled, ball-milled and post-annealed samples by Rietveld powder structure refinement.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 299-305 [ doi:10.1107/S0021889805000075 ]

Perturbation method of analysis of crystal truncation rod data

I. K. Robinson, M. Tabuchi, S. Hisadome, R. Oga and Y. Takeda

Synopsis: A new method of direct inversion of crystal truncation rod (CTR) data is demonstrated for the analysis of layered semiconductor heterostructure materials. This method is based on approximations that are valid when the electron density deviations and lattice strain are small in the regions of the sample close to a well defined surface.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 306-310 [ doi:10.1107/S0021889805000609 ]

Structure and microstructure characterization of the mixed sesquioxides (Gd_1-xYb_x)₂O₃ and (Gd_1-xHo_x)₂O₃ prepared by sol-gel process

Z. K. Heiba, L. Arda and Y. S. Hascicek

Synopsis: The cationic distribution over the two non-equivalent sites 8b and 24d of the space group Ia $\bar{3}$ in the nano-sized polycrystalline mixed rare earth oxides (Gd_1-xYb_x)₂O₃ and (Gd_1-xHo_x)₂O₃ (0.0 [less-than or equal to] x 1.0) is studied. Replacing Gd³⁺ by Yb³⁺, or Gd³⁺ by Ho³⁺, decreases the lattice parameter linearly and introduces anisotropic microstrain.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 311-318 [ doi:10.1107/S0021889805001044 ]

Simultaneous determination of experimental elastic and thermal strains in thin films

J. Keckes

Synopsis: A methodology is presented that allows the separation of temperature-dependent phenomena influencing the residual stress state in thin films. The approach is based on simultaneous high-temperature X-ray diffraction characterization of the thin film and the underlying substrate.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 319-323 [ doi:10.1107/S0021889805001536 ]

Determination of crystal orientation by an area-detector image for surface X-ray diffraction

W. Yashiro, S. Kusano and K. Miki

Synopsis: A new method of calculating the crystal orientation matrix (U matrix) of a specified sample using two-dimensional X-ray diffraction spots that are recorded on an area detector is presented. In the case of surface X-ray diffraction measurements with an area detector, the method enables easier and faster sample alignment than the conventional method to determine the U matrix.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 324-332 [ doi:10.1107/S0021889805002165 ]

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

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

Synopsis: From the small-angle X-ray scatterings of a supported-metal catalyst at two different X-ray wavelengths, one obtains the scattering of the metal alone. Measurements are made on a Pt/mordenite catalyst while the temperature is increased and the composition of gas in the sample cell changes; it is shown that the average metal particle size decreases by a factor of two over the time (approximately 6 h) for which the system is observed.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 333-339 [ doi:10.1107/S0021889805004097 ]

A new sample mounting technique for room-temperature macromolecular crystallography

Y. Kalinin, J. Kmetko, A. Bartnik, A. Stewart, R. Gillilan, E. Lobkovsky and R. Thorne

Synopsis: A new technology for room-temperature diffraction measurements on protein crystals replaces glass capillaries with a microfabricated crystal mount enclosed in transparent thin-wall plastic tubing. Crystals can be rapidly screened and eliminated earlier in the data collection pipeline, and the cause of poor low-temperature diffraction can be diagnosed.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 340-345 [ doi:10.1107/S0021889805003572 ]

On the Guinier law for spin-echo small-angle neutron scattering

H. Kaya

Synopsis: A detailed analysis of the Guinier law for spin-echo small-angle neutron scattering (SESANS) shows that the obtained particle dimension is strongly dependent on the instrumental setup. In the cases where an exponential approximation can be fitted to SESANS data at small spin-echo lengths, the obtained length scale is closer to the width of the density autocorrelation function.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 346-352 [ doi:10.1107/S0021889805001846 ]

Kinetics of short-range order formation in the ternary alloy Au₂₅Ag₂₅Pd₅₀

A. B. Ziya

Synopsis: The kinetics of short-range order (SRO) formation was investigated in the alloy Au₂₅Ag₂₅Pd₅₀ by using the residual electrical resistometry. The resistivity was found to increase with the formation of SRO.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 353-360 [ doi:10.1107/S0021889805004784 ]

In situ simultaneous synchrotron powder diffraction and mass spectrometry study of methane anaerobic combustion on iron-oxide-based oxygen carrier

M. Gemmi, M. Merlini, U. Cornaro, D. Ghisletti and G. Artioli

Synopsis: Reduction of iron oxide/CeO₂ solid as a result of methane anaerobic combustion has been studied using in situ time-resolved synchrotron X-ray powder diffraction and mass spectrometry measurements.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 361-367 [ doi:10.1107/S0021889805004292 ]

Investigations on the structural disordering of neutron-irradiated highly oriented pyrolytic graphite by X-ray diffraction and electron microscopy

A. Asthana, Y. Matsui, M. Yasuda, K. Kimoto, T. Iwata and K.- Ohshima

Synopsis: Neutron-irradiated damage of highly oriented pyrolytic graphite crystals was examined by means of X-ray diffraction and high-resolution high-voltage transmission electron microscopy in order to investigate the local structural disordering.

Online 11 March 2005

teaching and education

J. Appl. Cryst. (2005). 38, 368-369 [ doi:10.1107/S002188980500511X ]

Apparatus for crystal growth

B. Cabric and T. Pavlovic

Synopsis: The design of an apparatus based on Bridgman's method, enabling regulation of the crystallization rate, for obtaining single crystals from the melt in a school laboratory is presented.

Online 11 March 2005

short communications

J. Appl. Cryst. (2005). 38, 370-373 [ doi:10.1107/S0021889805000294 ]

A cell for in situ dynamic X-ray diffraction studies: application to the dehydration of zeolite SrX

H. Palancher, C. Pichon, B. Rebours, J. L. Hodeau, J. Lynch, J. F. Berar, S. Prevot, G. Conan and C. Bouchard

Synopsis: A compact cell for in situ synchrotron X-ray powder diffraction studies of gas adsorption or catalysis reactions under dynamic conditions at temperatures up to 540 K is described. This setup has been optimized to combine high-quality diffraction data with precise control of the sample environment.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 374-376 [ doi:10.1107/S0021889805003900 ]

Improved quantitative CBED structure-factor measurement by refinement of nonlinear geometric distortion corrections

P. N. H. Nakashima

Synopsis: A brief introduction to a new method for incorporating geometric distortion refinement into quantitative convergent beam electron diffraction is presented. The impact of accurate distortion correction is shown in relation to structure-factor measurement precision.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 377-380 [ doi:10.1107/S0021889805006059 ]

Quantitative Rietveld texture analysis of zirconium from single synchrotron diffraction images

G. Ischia, H.-R. Wenk, L. Lutterotti and F. Berberich

Synopsis: Rolled and recrystallized zirconium is used to demonstrate a Rietveld method for quantitative three-dimensional texture analysis from a single synchrotron diffraction image.

Online 11 March 2005

computer programs

J. Appl. Cryst. (2005). 38, 381-388 [ doi:10.1107/S002188980403225X ]

SIR2004: an improved tool for crystal structure determination and refinement

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

Synopsis: An overview of the main features and potentialities of the package SIR2004 is presented.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 389-395 [ doi:10.1107/S0021889805002384 ]

Inorganic structure prediction with GRINSP

A. Le Bail

Synopsis: The GRINSP (geometrically restrained inorganic structure prediction) software enables the exploration of hypothetical 3-, 4-, 5- and 6-connected three-dimensional networks with binary M_vX_w compositions or mixed networks with ternary M_u $M^{\prime}_{v}$ X_w compositions.

Online 11 March 2005

laboratory notes

J. Appl. Cryst. (2005). 38, 396-397 [ doi:10.1107/S0021889804033928 ]

Modified Nextal crystallization device for in situ inspection of protein crystal quality

N. Watanabe

Synopsis: The Nextal crystallization device was modified for checking the diffraction quality of protein crystals in the crystallization drop in situ.

Online 11 March 2005

J. Appl. Cryst. (2005). 38, 398-400 [ doi:10.1107/S0021889805001640 ]

A simple and inexpensive nanoliter-volume dispenser for highly viscous materials used in membrane protein crystallization

V. Cherezov and M. Caffrey

Synopsis: A simple and inexpensive modification to a commercially available microsyringe dispenser is described that enables repetitive delivery by hand of nanoliter volumes of highly viscous lipidic dispersions of the type used in membrane protein crystallization.

Online 11 March 2005

addenda and errata

J. Appl. Cryst. (2005). 38, 401 [ doi:10.1107/S0021889805004899 ]

Full-profile refinement by derivative difference minimization. Erratum

L. A. Solovyov

Synopsis: Erratum to J. Appl. Cryst. (2004), 37, 743-749.

Online 11 March 2005


	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].

Journal of Applied Crystallography

Volume 38, Part 2 (April 2005)

Solving molecular crystal structures from laboratory X-ray powder diffraction data with DASH: the state of the art and challenges

A. J. Florence, N. Shankland, K. Shankland, W. I. F. David, E. Pidcock, X. Xu, A. Johnston, A. R. Kennedy, P. J. Cox, J. S. O. Evans, G. Steele, S. D. Cosgrove and C. S. Frampton

High-resolution transmission electron microscopic investigations of molybdenum thin films on faceted -Al2O3

L. Wiehl, J. Oster and M. Huth

Ab initio test of the Warren-Averbach analysis on model palladium nanocrystals

Z. Kaszkur, B. Mierzwa and J. Pielaszek

Structural analysis of cell membrane complex of a hair fibre by micro-beam X-ray diffraction

N. Ohta, T. Oka, K. Inoue, N. Yagi, S. Kato and I. Hatta

Matrix-free integration of image-plate diffraction data

R. Müller and G. Roth

X-ray microstructure characterization of ball-milled nanocrystalline microwave dielectric CaZrO3 by Rietveld method

S. K. Manik and S. K. Pradhan

Perturbation method of analysis of crystal truncation rod data

I. K. Robinson, M. Tabuchi, S. Hisadome, R. Oga and Y. Takeda

Structure and microstructure characterization of the mixed sesquioxides (Gd1-xYbx)2O3 and (Gd1-xHox)2O3 prepared by sol-gel process

Z. K. Heiba, L. Arda and Y. S. Hascicek

Simultaneous determination of experimental elastic and thermal strains in thin films

Determination of crystal orientation by an area-detector image for surface X-ray diffraction

W. Yashiro, S. Kusano and K. Miki

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

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

A new sample mounting technique for room-temperature macromolecular crystallography

Y. Kalinin, J. Kmetko, A. Bartnik, A. Stewart, R. Gillilan, E. Lobkovsky and R. Thorne

On the Guinier law for spin-echo small-angle neutron scattering

Kinetics of short-range order formation in the ternary alloy Au25Ag25Pd50

In situ simultaneous synchrotron powder diffraction and mass spectrometry study of methane anaerobic combustion on iron-oxide-based oxygen carrier

M. Gemmi, M. Merlini, U. Cornaro, D. Ghisletti and G. Artioli

Investigations on the structural disordering of neutron-irradiated highly oriented pyrolytic graphite by X-ray diffraction and electron microscopy

A. Asthana, Y. Matsui, M. Yasuda, K. Kimoto, T. Iwata and K.- Ohshima

Apparatus for crystal growth

B. Cabric and T. Pavlovic

A cell for in situ dynamic X-ray diffraction studies: application to the dehydration of zeolite SrX

H. Palancher, C. Pichon, B. Rebours, J. L. Hodeau, J. Lynch, J. F. Berar, S. Prevot, G. Conan and C. Bouchard

Improved quantitative CBED structure-factor measurement by refinement of nonlinear geometric distortion corrections

Quantitative Rietveld texture analysis of zirconium from single synchrotron diffraction images

G. Ischia, H.-R. Wenk, L. Lutterotti and F. Berberich

SIR2004: an improved tool for crystal structure determination and refinement

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

Inorganic structure prediction with GRINSP

Modified Nextal crystallization device for in situ inspection of protein crystal quality

A simple and inexpensive nanoliter-volume dispenser for highly viscous materials used in membrane protein crystallization

V. Cherezov and M. Caffrey

Full-profile refinement by derivative difference minimization. Erratum

High-resolution transmission electron microscopic investigations of molybdenum thin films on faceted -Al₂O₃

X-ray microstructure characterization of ball-milled nanocrystalline microwave dielectric CaZrO₃ by Rietveld method

Structure and microstructure characterization of the mixed sesquioxides (Gd_1-xYb_x)₂O₃ and (Gd_1-xHo_x)₂O₃ prepared by sol-gel process

Kinetics of short-range order formation in the ternary alloy Au₂₅Ag₂₅Pd₅₀