forthcoming articles in Applied Crystallography Online

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.

Long-range ordering in Anodic Alumina Films: microradian X-ray diffraction study

K. S. Napolskii, I. V. Roslyakov, A. A. Eliseev, A. V. Petukhov, D. V. Byelov, N. A. Grigoryeva, W. G. Bouwman, A. V. Lukashin, K. O. Kvashnina, A. P. Chumakov and S. V. Grigoriev

Synopsis: Microradian X-ray diffraction shows that the porous structure of anodic alumina films possesses long-range orientational order and very extended longitudinal self-correlations while the interpore positional order is rather short-range, not more than ~10 interpore distances.

Enhancement of SHG, optical and dielectric properties due to improvement in crystalline perfection by annealing in L-asparagine monohydrate single-crystal

M. Shakir, S. K. Kushawaha, K. K. Maurya, S. Kumar, M. A. Wahab and G. Bhagavannarayana

Synopsis: Significant improvement of crystalline perfection by annealing in LAM single crystals was found. Due to improvement in crystalline perfection, remarkable enhancement in SHG efficiency, optical transparency, fluorescence intensity and dielectric properties was observed.

Theory of geometrical broadening of diffraction peaks from twisted lamellar crystals for interpretation of X-ray micro-beam and selected-area electron diffraction experiments

V. A. Luchnikov and D. A. Ivanov

Synopsis: The broadening of X-ray and electron diffraction peaks due to helicoidal twist of lamellar crystals is analyzed in the limit of small natural reflection width. The proposed approach can be useful for interpretation of micro-beam diffractograms measured on banded polymer spherulites.

The macromolecular neutron diffractometer (MaNDi) at the spallation neutron source: enhanced optics design, high-resolution neutron detectors, and simulated diffraction

L. Coates, A. D. Stoica, C. Hoffmann, J. Richards and R. Cooper

Optimization of the bent perfect Si (111) monochromatorat small (~30°) take-off angle for stress instrument

B.-S. Seong, V. Em, P. Mikula, J. Saroun and M.-H. Kang

Modeling of kinematic diffraction from a thin silicon film illuminated by a coherent, focused X-ray nanobeam

A. Ying, B. Osting, I. C. Noyan, C. E. Murray, M. Holt and J. Maser

Synopsis: Simulation of kinematic diffraction from a thin Si film illuminated by a coherent, focused X-ray nanobeam is presented and compared to experimental data measured at the Nanoprobe Instrument at Sector 26 of the Advanced Photon Source.

Scatter: a software for the analysis of nano- and mesoscale small-angle scattering

S. Förster, L. Apostol and W. Bras

Atomic structure analysis at the nanoscale using the PDF: simulation studies of simple elemental nanoparticles

K. Mullen, V. Krayzman and I. Levin

Synopsis: Estimation of features of an ensemble of Au nanoparticles using pair distribution function data is investigated via optimization of a model function calculated by simulation of an ensemble of particles.

An investigation of goethite-seeded Al(OH)₃ precipitation using in situ X-ray diffraction and Rietveld-based quantitative phase analysis

N. A. S. Webster, I. C. Madsen, M. J. Loan, R. B. Knott, F. Naim, K. S. Wallwork and J. A. Kimpton

Synopsis: In situ X-ray diffraction has been used to investigate goethite-seeded Al(OH)₃ precipitation from synthetic Bayer liquor at 343 K. Rietveld-based quantitative phase analysis has allowed for the determination of the absolute phase abundances of the precipitated phases, and for the determination of kinetic information.

Cation distribution in spinel (Mn,Co,Cr)O at room temperature

A. Purwanto, A. Fajar, H. Mugirahardjo, J. W. Fergus and K. Wang

Synopsis: In view of the study of the long-term operation of solid oxide fuel cells, three (Mn,Co,Cr)O samples have been synthesized and characterized using X-ray and neutron diffraction on powder samples at room temperature. The data were co-refined using the GSAS software package.

Misorientations induced by deformation twinning in titanium

N. Bozzolo, L. Chan and A. D. Rollett

Low-temperature phase transformation and phonon confinement in one-dimensional Ta₂O₅ nanorods

R. S. Devan, W.-D. Ho, S. Y. Wu and Y.-R. Ma

Synopsis: The variable-temperature X-ray diffraction results of the (001), (101) and (103) lattice planes of one-dimensional Ta₂O₅ nanorods showed complex and polymorphic thermochromic phase transformations, which incorporate -to- (-), -- and - phase transitions at elevated temperatures ranging from 80 to 300 K. The d-spacing expansions of the lattice planes can explain the thermochromic phase transformations between - and -phase crystals.

A benchmark method for global optimization problems in structure determination from powder diffraction data

K. Shankland, A. J. Markvardsen, C. Rowlatt, N. Shankland and W. I. F. David

Synopsis: Local minimization algorithms have been used to solve two moderately complex molecular crystal structures from powder diffraction data. The results are used to characterize the ² agreement surface and provide a benchmark against which the performance of other optimization algorithms can be assessed.

Morphology of polysorbate 80 (Tween 80) micelles in aqueous dimethyl sulfoxide solutions

H. Aizawa

Whole-pattern profile fitting of powder diffraction data collected in parallel-beam flat-plate asymmetric reflection geometry

M. R. Rowles and I. C. Madsen

Synopsis: A simple, physically-based model which uses up to three refinable parameters to fit peak profiles is presented. The use of this model reduces the total number of parameters required to fit the observed peak profiles, hence leading to increased stability during profile analysis.

On the coherency-controlled growth habit of precipitates in minerals

S.-L. Hwang, P. Shen, T.-F. Yui and H.-T. Chu

Synopsis: Analytical transmission electron microscopy results show that a precipitate and its parent crystal, either with or without a similar oxygen framework, always establish a specific crystallographic relationship in which the differences in the g vector pairs (g) of the two structures are aligned in the same direction, and that the precipitate exhibits a growth habit plane normal to the g. This normal-to-g principle is formulated to calculate the optimum interphase boundaries in several mineral systems and gives results comparable with other models.

A thermosyphon-driven hydrothermal flow-through cell for in situ and time-resolved neutron diffraction studies

F. Xia, B. O'Neill, Y. Ngothai, J. Peak, C. Tenailleau, B. Etschmann, G. Qian, J. Brugger, A. Studer, S. Olsen and A. Pring

Synopsis: A thermosyphon-driven flow-through cell has been designed and constructed for hydrothermal crystallization studies by the in situ and time-resolved neutron diffraction technique, and has been demonstrated by the hydrothermal transformations between KAlSi₂O₆ and NaAlSi₂O₆·H₂O on the high-intensity powder diffraction beamline WOMBAT at the Australian Nuclear Science and Technology Organization (ANSTO). The cell is located at ANSTO and is open to worldwide users.

Powder diffraction by fixed incident angle reflection using a curved position-sensitive detector

R. P. Haggerty, P. Sarin, J.-F. Bérar, Z. D. Apostolov and W. M. Kriven

Synopsis: The corrections necessary to conduct and analyze fixed incident angle reflection geometry experiments with a curved position-sensitive detector are provided.

Simulating and evaluating small-angle X-ray scattering of micro-voids in polypropylene during mechanical deformation

S. Fischer, T. Diesner, B. Rieger and O. Marti

Synopsis: A model is introduced to evaluate the scattering of randomly distributed micro-voids which are aligned along a given direction and show a log-normal size distribution.

Parametric Rietveld refinement for the evaluation of powder diffraction patterns collected as a function of pressure

I. Halasz, R. E. Dinnebier and R. Angel

Synopsis: Parametric Rietveld refinement is extended to variable-pressure powder diffraction data. Different approaches to parameterization are described and compared.

Structure of PbTe(SiO₂)/SiO₂ multilayers deposited on Si(111)

G. Kellermann, E. Rodriguez, E. Jimenez, C. L. Cesar, L. C. Barbosa and A. F. Craievich

Synopsis: The structure of multilayered thin films - composed of layers of spherical PbTe nanocrystals embedded in an SiO₂ matrix - is studied by grazing-incidence small-angle X-ray scattering.

Real-space calculation of powder diffraction patterns on graphics processing units

L. Gelisio, C. L. Azanza Ricardo, M. Leoni and P. Scardi

Synopsis: This paper shows how the power of graphics processing units can be exploited to compute the powder diffraction pattern of nano-sized objects.

Isothermal compressibility of macromolecular crystals and macromolecules derived from high-pressure X-ray crystallography

I. Ascone, R. Kahn, E. Girard, T. Prangé, A.-C. Dhaussy, M. Mezouar, N. Ponikwicki and R. Fourme

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