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.
Synopsis: The reciprocal space of the perfect icosahedral quasicrystal AlCu
Fe
was explored employing synchrotron radiation and a novel type of single-photon counting X-ray pixel detector, PILATUS 6 M, which allows noise-free data collection with the extraordinarily large dynamic range of 20 bit.
Synopsis: A database-based approach to validation to ensure compliance with data range and enumeration specifications, to ensure compliance with parent-child relationships, and to detect missing and duplicated tags.
Synopsis: The relationship between long- and short-range order in nanocrystalline ZrO2-CaO solid solutions was investigated by synchrotron radiation X-ray powder diffraction and extended X-ray absorption fine structure spectroscopy.
Synopsis: The effect of moisture content on native soy glycinin is determined using small-angle scattering techniques. Scattering data suggest that the protein expands as the moisture content increases and a hexagonal crystal structure is demonstrated. Scattering data are complemented by electron microscopy, indicating a corresponding expansion of the microstructure with moisture content.
Synopsis: Diffraction patterns obtained by X-ray and neutron diffraction are presented for several crystalline phases of the Y-Ni-B-C system.
Synopsis: A small-angle light scattering (SALS) instrument with a high resolution at low angles and a high signal-to-noise ratio has been developed. The characteristics of this instrument make it suitable for soft matter studies.
Synopsis: Computer simulations have been carried out to test the recently proposed model for the nanodomain structure of relaxor ferroelectrics such as lead zinc niobate (PZN). The present results confirm that 
and 
as well as the previously proposed 
types of Pb displacement are viable possibilities, but the number of domain boundaries required to produce sufficiently strong diffuse rods of scattering means that individual domains cannot be described as three-dimensional and must still be considered to be relatively thin plates.
Synopsis: We present a focusing Laue diffractometer for high-energy X-rays up to 300 keV in a laboratory environment. The long attenuation length for high-energy X-rays allows for the non-destructive investigation of structural issues and bulk properties of single crystals.
Synopsis: A new anisotropic size-broadening model, based on a spherical-harmonics representation and convenient for implementation into Rietveld programs, is described. The model is interpreted in terms of physical models by using ellipsoidal and cylindrical crystallites with lognormal size distributions.
Synopsis: A cross-platform program, VESTA, has been developed for three-dimensional visualization of both structural models and volumetric data such as electron and nuclear densities, Patterson functions, and wavefunctions.
Synopsis: A new method has been developed for the application of absorption corrections to macromolecular crystallographic X-ray diffraction data. The approach uses a three-dimensional crystal model generated photographically so that path lengths through the crystal, the solvent and the crystal mount system can be determined reliably. Data from an insulin crystal at low incident beam energy have been recorded and processed using this approach. The methods described here are of general interest, particularly for long-wavelength X-ray work, and may also be applied to account for absorption effects in neutron crystallography.
Synopsis: Correcting resolution bias in electron density maps provides additional power to direct methods when applied to powder data.
Synopsis: Diffraction images from an incommensurately modulated crystal containing the profilin:actin complex were indexed using software developed for small-molecule modulated and twinned crystals.
Synopsis: New algorithms have been devised to attempt ab initio protein crystal structure solution for data resolutions of up to 2 Å.
Synopsis: It is suggested that it would be useful if raw X-ray diffraction images could be included in data depositions with the Protein Data Bank.
Synopsis: A series of possible growth faces (hkl) were determined from the crystal lattice and symmetry of Yb3+-doped NaY(WO4)2 according to the Bravais-Friedel Donnay-Harker theory, and the relationship among crystal structure, growth habits and crystal morphology is discussed. In addition, the thermal properties of the crystal, including the specific heat, thermal expansion, thermal diffusion and thermal conductivity, are investigated.
Synopsis: A program for visual demonstration of reciprocal-space building for crystals and the principles of X-ray (electron, neutron) diffraction on bulk and two-layered crystals is presented.
Synopsis: A new version of SnB implements the triplet sieve method for phasing centrosymmetric structures.
Synopsis: Correct incorporation of finite size effects on the pair distribution function of nanoparticles is important for quantifying the structural effects of finite particle size in nanomaterials.
Synopsis: The atomic positions of Mn impurities in GaMnAs layers were determined by means of X-ray diffuse scattering.
Synopsis: The algorithms underlying small-molecule refinement programs are described in nonmathematical terms, together with practical examples and advice on their use.
Synopsis: The CHAINSAW program, which mutates template structures for use in molecular replacement, is described.
Synopsis: Time-resolved diffraction studies into the pressure acid leaching of nickel laterite ores have been conducted using laboratory X-ray and synchrotron radiation sources. The results are compared with respect to reaction mechanism and data analysis techniques.
Synopsis: This paper describes the modelling of the azimuthal scattering profiles of high-performance fibres in an on-axis microdiffraction geometry.
Synopsis: The pressure dependences of the lattice parameters of two spin transition compounds, Fe(PM-AzA)2(NCS)2 and Fe(PM-BiA)2(NCS)2 [PM is N-2'-pyridylmethylene, AzA is 4-(phenylazo)aniline and BiA is 4-aminobiphenyl], have been derived from neutron powder diffraction measurements at ambient temperature.
Synopsis: Simulations using the Debye formula have been performed to explain the X-ray powder diffraction patterns of stress-free and homogeneous samples of nitrogen-expanded austenite, synthesized by low-temperature gaseous nitriding of stainless steel.
Synopsis: The structure of the title compound was optimized by energy minimization in the solid state at the DFT level of theory using the lattice parameters obtained from high-temperature synchrotron X-ray powder diffraction data.
Synopsis: Errors on anisotropic displacement parameters are propagated to bond-length and angle corrections from TLS analysis via errors on the TLS parameters.
Synopsis: Dual polarization interferometry supports recent hypotheses that the critical nuclei of protein crystals arise from a large stable disordered protein aggregate. It also promises early detection for the onset of protein crystallization in crystallization trials.
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