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: Structure refinement protocols based on small-angle X-ray scattering iteratively adjust the posited positions of atoms in a structure via a gradient-based constrained optimization to ensure that experimental scattering profile data are matched. This requires computation of the profile and its gradient with respect to atomic coordinates at every step. The fast algorithms proposed in this article reduce these to a cost that is linear in the number of atoms for any specified accuracy.
Synopsis: A way of determining layer structure in terms of Patterson analysis is demonstrated for a simulated X-ray reflectometry measurement. This article is the sequel to a recent publication where the technique was demonstrated for neutron reflectometry.
Synopsis: An idealized molecular geometry library has been created as a web site to be used for refinement of difficult structures with constrained fragment geometries. The library application is illustrated with a practical example.
Synopsis: A new quick continuous mapping technique that comes together with a software package (XSOCS) for automatic data analysis for strain and lattice orientation is presented as a novel type of scanning probe microscope.
Synopsis: A new wireless microdevice manipulates protein crystals using gentle fluid flow. The microrobot is capable of selecting a single crystal from a group and transporting it onto a loop.
Synopsis: High-temperature Raman spectroscopy was applied to study the microstructure of the BaO-B2O3-Na2O solution for -BaB2O4 crystal growth. The Raman spectrum of the growth solution was calculated, and the calculated result coincided well with the experimental result.
Synopsis: By collecting multiple mixture powder diffractograms and deconvoluting them into the individual components using the band target entropy minimization algorithm, single-phase powder diffractograms are obtained. From these, structure solutions and refinements are achieved with standard crystallographic techniques.
Synopsis: Owing to the constraint of the twinning interface in tetragonal zirconia nanoparticles, the martensitic transformation induces an adaptive Pbca orthorhombic phase before finally transforming to the monoclinic phase.
Synopsis: LCDiXRay, a user-friendly program for the indexing of powder X-ray diffraction patterns of columnar liquid crystals, is presented. The program allows straightforward determination of structural parameters of columnar mesophases.
Synopsis: All the possible kinds of phase-transition-induced domain structures in the insulating M1 and M2 phases of vanadium dioxide were theoretically predicted using a general space group method and characterized by transmission electron microscopy.
Synopsis: The high-temperature phase transition of LuF[SeO3] has been characterized by time-resolved high-resolution synchrotron powder diffraction, and the coupling between the strain and the displacive order parameter has been analysed by parametric refinement using different models.
Synopsis: This article desribes the neutron diffraction properties of a double-crystal (+n,-m) setting, which contains a bent perfect Si(311) crystal in the fully asymmetric diffraction (FAD) geometry with output beam expansion and a bent perfect Si(220) crystal in the symmetric diffraction geometry. After beam expansion, this FAD geometry provides a beam of large cross section but small divergence.
Synopsis: Crystallographic features of a hypoeutectic Zn-Al alloy were significantly affected by the presence of a high magnetic field during the solidification process.
Synopsis: Quasiperiodic tilings constructed by the multigrid method and decorated by rosettes constructed by craftsmen are studied.
Synopsis: Small-angle scattering from polydisperse non-homogeneous particles with a diffusive interface is considered for the case of low diffusivity. The deduced simplifications in the analysis of both the polydispersity and the inner structure (contrast variation) of the particles are used in the treatment of small-angle neutron scattering data from liquid dispersions of detonation nanodiamond.
Synopsis: The fourth version of the program package WinCSD is multi-purpose computer software for crystallographic calculations using single-crystal and powder X-ray and neutron diffraction data. WinCSD covers the complete spectrum of crystallographic calculations, including powder diffraction pattern deconvolution, crystal structure solution and refinement in 3 + d space, reconstruction of electron density from diffraction data, and graphical representation of crystallographic information.
Synopsis: A high-pressure system for cooling cryoprotectant-free biological crystals has been designed for automated data collection on synchrotrons. The apparatus and the method have been validated with a series of test samples.
Synopsis: A new algorithm, CONOGRAPH, carries out exhaustive powder auto-indexing in a short time, even if the q values of many peaks are used for robust powder auto-indexing. Some results from CONOGRAPH are presented.
Synopsis: A method for accurate measurement of the texture of thin oxide films has been proposed. The method involves the separation of integrated intensities from complex glancing-angle diffraction spectra and leads to an improved representation of the preferred orientation present in oxide films.
Synopsis: Temperature-dependent optical rotatory power can give valuable information on the achiral optical properties of orthorhombic crystals of which only a few measurements are known. The high-accuracy universal polarimeter technique was successfully applied to determine the optical rotation in the presence of birefringence of potassium titanyl arsenate (KTA) and potassium titanyl phosphate (KTP) biaxial crystals.
Synopsis: A complex modeling approach that combines atomic pair distribution function and small-angle X-ray scattering data from CdS quantum dots yields more robust and accurate structural and morphological parameters when compared with either single technique alone.
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