forthcoming articles in Journal of Applied Crystallography

The following articles are a selection of those recently accepted for publication in Journal of Applied Crystallography.

See also Forthcoming articles in all IUCr journals.

Nika - software for 2D data reduction

J. Ilavsky

Synopsis: Nika is program for reduction od 2D scattering data from area detector small and wide angle scattering instruments to 1D lineouts. It can be used in transmission and grazing incidence geometries. It is open source and free. It is using Igor Pro (Wavemetrics Inc.) platform.

Dispersive spread of virtual sources by asymmetric X-ray monochromators

X. R. Huang, A. T. Macrander, M. G. Honnicke, Y. Q. Cai and P. Fernandez

Synopsis: Based on the principles of X-ray dispersion in asymmetric Bragg reflections, typical dispersive multiple-crystal monochromators are analyzed to show that they may produce millimeter-size virtual sources. Possible schemes to mitigate this problem for microfocusing are proposed.

Automated determination of the extinction symbol via ED data

M. Camalli, B. Carrozzini, G. L. Cascarano and C. Giacovazzo

Synopsis: A new statistical method for the automatic determination of the extinction symbol from electron diffraction data is described.

Modulation of Quartz-like GeO₂ Structure by Si-substitution: an XRD Study of Ge_1-xSi_xO₂ (0 x <0.2) Flux-Grown Single-Crystals

A. Lignie, D. Granier, P. Armand, J. Haines and P. Papet

Synopsis: This XRD study pointed out the high-purity and the high crystalline quality of millimeter-size GeO₂-based crystals obtained from the flux method. The effect of the germanium substitution by silicon on the distortion of the -quartz-type GeO₂ structure was followed by the evolution of both the intra-tetrahedral angle and the other structural parameters.

Control of Gibbs free energy relationship between hen-egg white lysozyme polymorphs under application of an external alternating current electric field

Y. Tomita, H. Koizumi, S. Uda, K. Fujiwara and J. Nozawa

Synopsis: The Gibbs free energy relationship between bulk (tetragonal structure) and spherulitic crystals of hen-egg white lysozyme was controlled under application of an external alternating current electric field. The distribution of phases differed depending on differences in the magnitude of the electrostatic energy contribution to the respective chemical potentials of the two solid phases.

The analysis of randomly oriented structures by grazing incidence small angle neutron scattering.

D. Korolkov, P. Busch, L. Willner, E. Kentzinger, U. Rücker, A. Paul, H. Frielinghaus and T. Brückel

Synopsis: In the present article a formalism is presented which allows the quantitative evaluation of GISANS pattern from randomly oriented one-dimensional paracrystal domains with lamellar structure.

CrystFEL: A software suite for snapshot serial crystallography

T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty and H. N. Chapman

Synopsis: A new suite of software for processing data acquired from many small crystals illuminated `serially' by an X-ray free electron laser is described.

A model for calculating diffraction elastic constants

T. Gnäupel-Herold, A. A. Creuziger and M. Iadicola

Synopsis: A model is proposed to calculate the diffraction elastic constants that convert lattice strain into macroscopic stress.

Single pass flow through reaction cell for high temperature and high pressure in situ neutron diffraction studies of hydrothermal crystallization processes

F. Xia, J. Brugger, G. Qian, Y. Ngothai, B. O'Neill, J. Zhao, S. Pullen, S. Olsen and A. Pring

Synopsis: A versatile flow-through reaction cell, featuring independent and accurate controls of temperature (up to 673 K), pressure (up to 46 MPa), fluid volume (65 ml), and flow rate (0.01 to 10 ml min^-1), was developed and commissioned for in situ neutron diffraction investigations of crystallizations under mild to extreme hydrothermal conditions (e.g., supercritical).

Validating classical line profile analyses using microbeam diffraction from individual dislocation cell walls and cell interiors

L. E. Levine, P. Geantil, B. C. Larson, J. Z. Tischler, M. E. Kassner and W. Liu

High-pressure phase transitions and equations of state in NiSi. I. Ab initio simulations

L. Vocadlo, I. G. Wood and D. P. Dobson

Synopsis: The relative stability of high-pressure phases of NiSi has been determined by ab initio calculations. Above 250 GPa, NiSi adopts the CsCl structure and therefore at the pressures of the Earth's inner core it will be isostructural with FeSi.

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