Journal of Applied Crystallography

Volume 36, Part 3 Number 2 (June 2003)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Protein crystals in a 2 µl gelled microbatch drop dispensed automatically under oil. Courtesy of A. Moreno, E. Saridakis & N. E. Chayen [J. Appl. Cryst. (2002), 35, 140-142].

research papers


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J. Appl. Cryst. (2003). 36, 869-879  [ doi:10.1107/S0021889803002486 ]

Stress and elastic-constant analysis by X-ray diffraction in thin films

F. Badawi and P. Villain

Synopsis: X-ray diffraction is a powerful non-destructive and phase-selective technique allowing the determination of both the mechanical and microstructural state of the diffracting phases in thin films and multilayers. Combining X-ray diffraction with in situ tensile testing, it is also possible to measure the intragranular elastic constants of each phase.

Online 20 May 2003


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J. Appl. Cryst. (2003). 36, 880-889  [ doi:10.1107/S002188980300270X ]

Cationic disorder, microstructure and dielectric response of ferroelectric SBT ceramics

Ch. Muller, F. Jacob, Y. Gagou and E. Elkaïm

Synopsis: Structural and microstructural analyses associated with dielectric measurements bring to light original correlations between cationic disorder on Bi and Sr sites, microstrains and dielectric response in the ferroelectrics of the series Sr1-xBi2+xTa2O9.

Online 20 May 2003


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J. Appl. Cryst. (2003). 36, 890-897  [ doi:10.1107/S0021889803003145 ]

Quantitative basis for the rocking-curve measurement of preferred orientation in polycrystalline thin films

H. Toraya, H. Hibino, T. Ida and N. Kuwano

Synopsis: A quantitative basis for the rocking-curve measurement of the preferred orientation in polycrystalline thin films is presented. A depth-dependent preferred orientation distribution in AlN thin films was revealed, and a very small degree of preferred orientation in Au thin films could also be measured.

Online 20 May 2003


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J. Appl. Cryst. (2003). 36, 898-905  [ doi:10.1107/S0021889803003236 ]

Study of the structural evolution of the 10 Å unstable hydrate of kaolinite during dehydration by XRD and SAXS

S. Naamen, S. Jemai, H. Ben Rhaiem and A. Ben Haj Amara

Synopsis: The quantitative interpretation of 00l reflections enabled the determination of the number of intercalated water molecules, their positions and the stacking mode of the clay layers along the normal to the (a,b) plane, while the study of the hkl reflections with h and/or k [not equal to] 0 enabled the characterization of the structural evolution in the (a,b) plane of the hydrated kaolinite during dehydration. This study has shown that the association of the SAXS and XRD results allows one to describe the structure and the distribution of the number of layers per particle during dehydration.

Online 20 May 2003


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J. Appl. Cryst. (2003). 36, 906-913  [ doi:10.1107/S0021889803004655 ]

A systematic procedure for the decomposition of a powder diffraction pattern

A. Altomare, R. Caliandro, C. Cuocci, C. Giacovazzo, A. G. G. Moliterni and R. Rizzi

Synopsis: A procedure for the systematic decomposition of groups of severely overlapping reflections in a powder pattern is described and experimentally tested.

Online 20 May 2003


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J. Appl. Cryst. (2003). 36, 914-919  [ doi:10.1107/S002188980300476X ]

Optical birefringence imaging of the phase transition of K2Mn2(SO4)3

C. Hernández-Rodríguez, M. A. Geday, J. Kreisel, A. M. Glazer and A. Hidalgo-López

Synopsis: Simultaneous measurements of optical retardation and orientation of the optical indicatrix resulting from the birefringence have been made on K2Mn2(SO4)3 (KMS) crystals. Birefringence images of the phase transition using the rotating-polarizer method clearly show the domain behaviour during temperature changes, especially during a phase transition.

Online 20 May 2003


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J. Appl. Cryst. (2003). 36, 920-925  [ doi:10.1107/S0021889803005375 ]

High-pressure X-ray diffraction study of bulk- and nanocrystalline GaN

J.-E. Jørgensen, J. M. Jakobsen, J. Z. Jiang, L. Gerward and J. S. Olsen

Synopsis: Bulk- and nanocrystalline GaN have been studied by high-pressure energy-dispersive X-ray diffraction. Pressure-induced structural phase transitions from the wurtzite to the NaCl phase were observed in both materials.

Online 20 May 2003


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J. Appl. Cryst. (2003). 36, 926-930  [ doi:10.1107/S0021889803006757 ]

Use of double Göbel mirrors with high-temperature stages for powder diffraction - a strategy to avoid severe intensity fade

P. S. Whitfield

Synopsis: The addition of a surface profile to a powder has been shown to ameliorate the issue of intensity fade with double Göbel mirrors where large sample displacements occur. Measurements have been taken both at high temperature and with precisely controlled displacements at room temperature to quantify the effect of a contoured surface.

Online 20 May 2003


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J. Appl. Cryst. (2003). 36, 931-939  [ doi:10.1107/S0021889803008434 ]

Measurement of high-quality diffraction data with a Nonius KappaCCD diffractometer: finding the optimal experimental parameters

H. O. Sørensen and S. Larsen

Synopsis: Diffraction data collected on tetrafluoroterephthalonitrile with a Nonius KappaCCD diffractometer using different experimental parameters were analysed to find the optimal experimental conditions. These results were employed in the measurement of a data set for a charge density study.

Online 20 May 2003


computer programs


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J. Appl. Cryst. (2003). 36, 940-943  [ doi:10.1107/S0021889803002875 ]

ICSC: a program for calculating inelastic scattering cross sections for fast electrons incident on crystals

M. P. Oxley and L. J. Allen

Synopsis: A computer program which calculates accurate inelastic scattering channelling maps is presented.

Online 20 May 2003


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J. Appl. Cryst. (2003). 36, 944-947  [ doi:10.1107/S0021889803006721 ]

POVScript+: a program for model and data visualization using persistence of vision ray-tracing

T. D. Fenn, D. Ringe and G. A. Petsko

Synopsis: A modification of MolScript is presented that includes several new molecular graphic features and adds `persistence of vision' ray-tracing support.

Online 20 May 2003


laboratory notes


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J. Appl. Cryst. (2003). 36, 948-949  [ doi:10.1107/S0021889803004333 ]

In situ monitoring of powder reactions in percolating solution by wet-cell X-ray diffraction techniques

L. N. Warr and H. Hofmann

Synopsis: This note describes how the kinetics of powder reactions in percolating solution can be studied by X-ray diffraction using a wet-cell flow-through reaction chamber.

Online 20 May 2003


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J. Appl. Cryst. (2003). 36, 950  [ doi:10.1107/S0021889803006708 ]

Cooler for obtaining crystals in a crucible furnace

B. Cabric and A. Janicijevic

Synopsis: An air cooler is presented for regulation and simultaneous crystallization tests at different temperature gradients and crystallization rate intervals, with the purpose of obtaining crystals.

Online 20 May 2003


computer program abstracts


 

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J. Appl. Cryst. (2003). 36, 951-952  [ doi:10.1107/S0021889803005946 ]

INVARIANTS: program for obtaining a list of invariant polynomials of the order-parameter components associated with irreducible representations of a space group

D. M. Hatch and H. T. Stokes

Synopsis: The program INVARIANTS, which aims to generate symmetry-allowed invariants associated with a given high-symmetry group H and the primary order parameter, along with invariants and coupling polynomials of the secondary order parameters, is described.

Online 20 May 2003


 

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J. Appl. Cryst. (2003). 36, 953-954  [ doi:10.1107/S0021889803003212 ]

SYMMODES: a software package for group-theoretical analysis of structural phase transitions

C. Capillas, E. Kroumova, M. I. Aroyo, J. M. Perez-Mato, H. T. Stokes and D. M. Hatch

Synopsis: For a given group-subgroup pair of space groups, SYMMODES constructs the graph of maximal subgroups relating the two groups and calculates the corresponding symmetry modes.

Online 20 May 2003


 

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J. Appl. Cryst. (2003). 36, 955  [ doi:10.1107/S0021889803003704 ]

LCELLS: an efficient search engine for laboratory unit cells

O. V. Dolomanov, A. J. Blake, N. R. Champness and M. Schröder

Synopsis: The program LCELLS is described.

Online 20 May 2003


 

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J. Appl. Cryst. (2003). 36, 956  [ doi:10.1107/S0021889803007933 ]

JECP/ED - a computer program for simulation of selected-area and precession electron diffraction patterns

X. Z. Li

Synopsis: A computer program for the simulation of selected-area and precession electron diffraction patterns is presented.

Online 20 May 2003


crystallographers


 

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J. Appl. Cryst. (2003). 36, 957  [ doi:10.1107/S0021889803004394 ]

John H. Robertson (1923-2003)

Online 20 May 2003


book reviews


 

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J. Appl. Cryst. (2003). 36, 958  [ doi:10.1107/S0021889803004230 ]

The physics of ferroelectric and antiferroelectric liquid crystals

Online 20 May 2003


 

J. Appl. Cryst. (2003). 36, 959-960

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