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.


Accepted 27 March 2014

Analysis of crystalline perfection of pure and Mo-doped KTP crystals on different growth planes by high-resolution X-ray diffraction

J. Rajeev Gandhi, M. Rathnakumari, P. Muralimanohar, P. Sureshkumar and G. Bhagavannarayana

Synopsis: Pure and Mo-doped KTP crystals have been grown by the high-temperature solution growth (HTSG) technique. The effect of doping on crystalline perfection in different growth planes has been investigated. The observed structural defects are probably due to mechanical or thermal fluctuations occurring during the growth process. [OK?]


Accepted 26 March 2014

Position-dependent shear-induced austenite-martensite transformation in double-notched TRIP and dual-phase steel samples

R. Blondé, E. Jimenez-Melero, S. Ponnusami, L. Zhao, N. Schell, E. Brück, S. van der Zwaag and N. van Dijk

Synopsis: The interplay between local strain development and the austenite-to-martensite transformation in low-alloyed transformation-induced-plasticity (TRIP) steel has been studied in situ during shear deformation by spatially resolved high-energy X-ray diffraction experiments in the vicinity of the shear zone.


Accepted 26 March 2014

In-house simultaneous collection of small-angle X-ray scattering, wide-angle X-ray diffraction and Raman scattering data from polymeric materials

R. Hirose, T. Yoshioka, H. Yamamoto, K. R. Reddy, D. Tahara, K. Hamada and K. Tashiro

Synopsis: A system for in-house small-angle X-ray scattering/wide-angle X-ray diffraction/Raman simultaneous measurements has been developed. The usefulness of the system has been demonstrated in a structural study of the ferroelectric phase transition of vinylidene fluoride-trifluoroethylene copolymers described herein.


Accepted 25 March 2014

An improved method for calibrating time-of-flight Laue single-crystal neutron diffractometers

C. L. Bull, M. W. Johnson, H. Hamidov, K. Komatsu, M. Guthrie, M. J. Gutmann, J. S. Loveday and R. J. Nelmes

Synopsis: An improved method of calibrating neutron time-of-flight single-crystal instruments is described. The calibration method has led to improved lattice parameter determination and ability of the orientation matrix to describe the reflection positions on the detector surface.


Accepted 22 March 2014

Integration of neutron time-of-flight single-crystal Bragg peaks in reciprocal space

A. J. Schultz, M. R. V. Jørgensen, X. Wang, R. L. Mikkelson, D. J. Mikkelson, V. E. Lynch, P. F. Peterson, M. L. Green and C. M. Hoffmann

Synopsis: Single-crystal time-of-flight neutron diffraction event data are mapped into reciprocal space. Integration of peaks in reciprocal space provides intensities which lead to more precise and accurate results than those obtained from detector histogram space.


Accepted 17 March 2014

Stoichiometries and affinities of interacting proteins from concentration series of solution scattering data: decomposition by least-squares and quadratic optimization

H. Chandola, T. E. Williamson, B. A. Craig, A. M. Friedman and C. Bailey-Kellogg


Accepted 17 March 2014

Efficient algorithms for calculating small-angle scattering from large model structures

D. P. Olds and P. M. Duxbury

Synopsis: Efficient methods of calculating small-angle scattering data through Monte Carlo-Debye methods and fast Fourier transforms.


Accepted 17 March 2014

High-pressure structural properties of naphthalene up to 6 GPa

A. Y. Likhacheva, S. V. Rashchenko and K. Litasov


Accepted 17 March 2014

Structural, electronic and magnetic properties of YMnO3/La0.7Sr0.3MnO3 heterostructures

Paul, Zandalazini, Esquinazi, Autieri, Sanyal, Korelis and Böni


Accepted 17 March 2014

RootProf: software for multivariate analysis of unidimensional profiles

R. Caliandro and D. B. Belviso

Synopsis: An interactive program for multivariate chemometric analysis of profiles from diffraction or spectroscopic measurements is presented. Examples of the program's usage include quantitative phase analysis of powder X-ray diffraction patterns, correlation analysis of X-ray powder diffraction patterns with nuclear magnetic resonance and mass spectrometry measurements, quantitative analysis of X-ray absorption spectroscopy spectra, and qualitative analysis of small-angle X-ray scattering profiles and macromolecular X-ray diffraction patterns.


Accepted 14 March 2014

Connecting heterogeneous single slip to diffraction peak evolution in high-energy monochromatic X-ray experiments

D. C. Pagan and M. P. Miller


Accepted 14 March 2014

Smoothing of X-ray diffraction data and K[alpha]2 elimination using penalized likelihood and the composite link model

J. J. de Rooi, N. M, van der Pers, R. W. A. Hendrikx, R. Delhez, A. J. Böttger and P. H. C. Eilers

Synopsis: This article proposes a framework for smoothing and K[alpha] doublet elimination of X-ray diffraction scans in an automated fashion. Smoothing is performed using penalized likelihood estimation, while for doublet elimination the model is extended using the composite link model.


Accepted 13 March 2014

Lamella alignment ratio - a SAXS analysis technique for macromolecules

E. Dalton and M. N. Collins


Accepted 11 March 2014

On the computation of diffraction peaks from discrete defects in continuous media: comparison of displacement and strain-based methods

M. V. Upadhyay, L. Capolungo and L. Balogh


Accepted 11 March 2014

Form factor of cylindrical superstructures composed of globular particles

L. Chiappisi, S. Prévost and M. Gradzielski

Synopsis: This article describes the development of the scattering form factor for N aligned particles and N aligned particles inside a cylinder and its application to polyelectrolyte-surfactant complexes.


Accepted 6 March 2014

GENFIT: software for the analysis of small-angle X-ray and neutron scattering data of macro­molecules in solution

F. Spinozzi, C. Ferrero, M. G. Ortore, A. De Maria Antolinos and P. Mariani


Accepted 6 March 2014

Thermal expansion and phase transformations of nitrogen-expanded austenite studied with in situ synchrotron X-ray diffraction

B. Brink, K. Ståhl, T. L. Christiansen and M. A. J. Somers

Synopsis: Thermal expansion and decomposition of nitrogen-expanded austenite has been studied with in situ synchrotron X-ray diffraction. A transitional phase with composition M4N (M = Fe, Cr, Ni, Mo) appears for high nitrogen contents and decomposition products are austenite, ferrite and CrN.




































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