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[IUCr 2014 Congress]

Journal of Applied Crystallography

Volume 46, Part 5 (October 2013)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: A schematic of a new X-ray scattering geometry, grazing-incidence transmission small-angle X-ray scattering. The incident beam impinges on the edge of a nanostructured surface at a grazing angle, and exits through the sample's edge. The method is demonstrated for gratings where it is shown that the Born approximation is valid with a simple and small correction. Courtesy of Lu et al. [J. Appl. Cryst. (2013), 46, 165-172].

research papers


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J. Appl. Cryst. (2013). 46, 1249-1260  [ doi:10.1107/S0021889813022437 ]

Complete elliptical ring geometry provides energy and instrument calibration for synchrotron-based two-dimensional X-ray diffraction

M. L. Hart, M. Drakopoulos, C. Reinhard and T. Connolley

Synopsis: A complete method for calibrating a two-dimensional flat-panel detector for use in X-ray diffraction is described. The method provides both the beam energy and the sample-to-detector distance. The geometry for the intersection of a cone's axis and its elliptical conic section is also presented.

Online 18 September 2013


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J. Appl. Cryst. (2013). 46, 1261-1265  [ doi:10.1107/S0021889813019067 ]

Strain distribution in an Si single crystal measured by interference fringes of X-ray mirage diffraction

S. Jongsukswat, T. Fukamachi, D. Ju, R. Negishi, K. Hirano and T. Kawamura

Synopsis: Using the spacing and position of X-ray interference fringes accompanied by mirage diffraction, the strain distribution of a plane-parallel Si single crystal fixed at one end has been measured as a function of the distance l from the incident plane of the X-rays to the crystal edge. The measured strain gradients are proportional to l2, which agrees with rod theory.

Online 24 August 2013


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J. Appl. Cryst. (2013). 46, 1266-1276  [ doi:10.1107/S0021889813018517 ]

X-ray residual stress analysis on multilayer systems: an approach for depth-resolved data evaluation

M. Klaus and Ch. Genzel

Synopsis: An evaluation concept for the analysis of the residual stress state in individual layers of a multilayer system is presented.

Online 24 August 2013


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J. Appl. Cryst. (2013). 46, 1277-1282  [ doi:10.1107/S0021889813018773 ]

Reversed de Wolff figure of merit and its application to powder indexing solutions

R. Oishi-Tomiyasu

Synopsis: As new figures of merit to compensate for disadvantages of the de Wolff figure of merit, the reversed figure of merit and symmetric figure of merit are introduced.

Online 24 August 2013


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J. Appl. Cryst. (2013). 46, 1283-1288  [ doi:10.1107/S0021889813017846 ]

Thermal expansion of manganese dioxide using high-temperature in situ X-ray diffraction

W. M. Dose and S. W. Donne

Synopsis: The thermal expansion behaviour of manganese dioxide, an important battery material, is reported using high-temperature in situ X-ray diffraction between 298 and 673 K.

Online 3 August 2013


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J. Appl. Cryst. (2013). 46, 1289-1297  [ doi:10.1107/S0021889813019468 ]

Learning about SANS instruments and data reduction from round robin measurements on samples of polystyrene latex

A. R. Rennie, M. S. Hellsing, K. Wood, E. P. Gilbert, L. Porcar, R. Schweins, C. D. Dewhurst, P. Lindner, R. K. Heenan, S. E. Rogers, P. D. Butler, J. R. Krzywon, R. E. Ghosh, A. J. Jackson and M. Malfois

Synopsis: Round-robin measurements of polystyrene latex samples at a number of small-angle scattering facilities have been used to assess the current limits of reliability and reproducibility of scattering data, as well as the accuracy of parameters derived from subsequent analysis such as the radius and polydispersity. These results are used to develop understanding and improve the technique.

Online 24 August 2013


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J. Appl. Cryst. (2013). 46, 1298-1305  [ doi:10.1107/S0021889813020669 ]

Accurate determination of surface orientation of single-crystal wafers using high-resolution X-ray rocking curve measurements

C. S. Kim, S. M. Bin, H.-G. Jeon, B. O and Y. D. Choi

Synopsis: Theoretical models are developed for the variation of the rocking curve peak positions of a single-crystal wafer as a function of the azimuthal angle. Using these models, a measurement method for the surface orientation of a wafer with a small surface miscut of <~3° is proposed and the orientation is measured for a sapphire wafer.

Online 11 September 2013


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J. Appl. Cryst. (2013). 46, 1306-1315  [ doi:10.1107/S0021889813020049 ]

Charge flipping for routine structure solution

A. van der Lee

Synopsis: Charge flipping is shown to be as efficient as direct methods for routinely solving small-molecule structures. Two enhancements of charge flipping are compared with the usual variant.

Online 11 September 2013


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J. Appl. Cryst. (2013). 46, 1316-1322  [ doi:10.1107/S0021889813020931 ]

Microstructure determination of IQ-WB clays: a direct procedure by small-angle X-ray scattering

M. Segad

Synopsis: An empirical relation was found to estimate the average number of platelets per tactoid as follows: <N> = [delta] + [alpha]<D>, where [delta] is a constant and [alpha] the slope.

Online 11 September 2013


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J. Appl. Cryst. (2013). 46, 1323-1330  [ doi:10.1107/S0021889813020451 ]

Residual stress analysis of diamond-coated WC-Co cutting tools: separation of film and substrate information by grazing X-ray diffraction

M. Meixner, M. Klaus, Ch. Genzel and W. Reimers

Synopsis: In order to determine the residual stress state of thin diamond coatings that are deposited on WC-Co substrates, an approach to separating the overlapping reflections of diamond and cobalt, based on grazing diffraction conditions, is presented. For verification of the experimental results, complementary Raman spectroscopy measurements were performed.

Online 18 September 2013


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J. Appl. Cryst. (2013). 46, 1331-1337  [ doi:10.1107/S0021889813022097 ]

Determination of fluctuations in local symmetry and measurement by convergent beam electron diffraction: applications to a relaxor-based ferroelectric crystal after thermal annealing

K.-H. Kim, D. A. Payne and J. M. Zuo

Synopsis: New developments in convergent beam electron diffraction analysis give direct evidence for locally varying symmetry fluctuations at the nanoscale for Pb(Mg1/3Nb2/3)O3-PbTiO3, and energy dispersive X-ray spectroscopy results show associated variations in chemical composition, leading to fluctuations in ionic displacements and spontaneous polarization for the complex relaxor ferroelectric.

Online 18 September 2013


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J. Appl. Cryst. (2013). 46, 1338-1346  [ doi:10.1107/S0021889813021936 ]

Towards a detailed resolution smearing kernel for time-of-flight neutron reflectometers

A. R. J. Nelson

Synopsis: The detailed resolution kernel for a double-chopper time-of-flight neutron reflectometer is calculated in terms of probability density functions. A comparison is made between the resolution kernel and the Gaussian approximation formed by adding the variance of the individual wavelength and angular components.

Online 18 September 2013


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J. Appl. Cryst. (2013). 46, 1347-1352  [ doi:10.1107/S0021889813017834 ]

Polychromatic energy-dispersive neutron diffraction at a continuous source

J. M. Simmons, J. C. Cook, R. M. Ibberson, C. F. Majkrzak and D. A. Neumann

Synopsis: A design for a continuous-source wide-bandwidth energy-dispersive neutron powder diffractometer is proposed. The high incident neutron flux and highly parallel detection system offer a greatly enhanced data collection rate while maintaining sufficient resolution for structural studies.

Online 3 August 2013


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J. Appl. Cryst. (2013). 46, 1353-1360  [ doi:10.1107/S0021889813018190 ]

Cascade catalysis of highly active bimetallic Au/Pd nanoclusters: structure-function relationship investigation using anomalous small-angle X-ray scattering and UV-Vis spectroscopy

S. Haas, R. Fenger, E. Fertitta and K. Rademann

Synopsis: A structure-function investigation, using anomalous small-angle X-ray scattering and UV-Vis spectroscopy, leads directly to a mechanistic proposal of cascade catalysis of Au/Pd nanoparticles.

Online 3 August 2013


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J. Appl. Cryst. (2013). 46, 1361-1371  [ doi:10.1107/S0021889813018633 ]

Insight into neutron focusing: the out-of-focus condition

B. Hammouda, D. F. R. Mildner, A. Brûlet and S. Desert

Synopsis: Neutron focusing effects were investigated for a very small angle neutron scattering instrument. The out-of-focus condition was examined using resolution measurements, analytical calculations and ray tracing simulations. Reasonable agreement was found.

Online 3 August 2013


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J. Appl. Cryst. (2013). 46, 1372-1377  [ doi:10.1107/S0021889813020013 ]

Ultrafast reciprocal-space mapping with a convergent beam

D. Schick, R. Shayduk, A. Bojahr, M. Herzog, C. von Korff Schmising, P. Gaal and M. Bargheer

Synopsis: A diffractometer setup based on a laser-driven plasma X-ray source for reciprocal-space mapping with femtosecond temporal resolution is presented, including a detailed characterization of its resolution function. For crystalline samples with insignificant in-plane Bragg peak broadening, a correction method is derived in order to achieve high-resolution rocking curves with improved data quality.

Online 24 August 2013


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J. Appl. Cryst. (2013). 46, 1378-1385  [ doi:10.1107/S0021889813019535 ]

X-ray analysis of residual stress gradients in TiN coatings by a Laplace space approach and cross-sectional nanodiffraction: a critical comparison

M. Stefenelli, J. Todt, A. Riedl, W. Ecker, T. Müller, R. Daniel, M. Burghammer and J. Keckes

Synopsis: Residual stresses in as-deposited and blasted TiN coatings are characterized using a Laplace approach and using the novel cross-sectional X-ray nanodiffraction technique. A comparison of real and Laplace space techniques demonstrates the advantages of the nanodiffraction method, with a possibility to analyse local gradients of stress, texture, crystallite size and phase in thin films and coatings.

Online 24 August 2013


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J. Appl. Cryst. (2013). 46, 1386-1396  [ doi:10.1107/S0021889813018219 ]

Interfacial morphology of low-voltage anodic aluminium oxide

N. Hu, X. Dong, X. He, S. Argekar, Y. Zhang, J. F. Browning and D. W. Schaefer

Synopsis: Neutron and X-ray reflectivity, as well as small-angle scattering, are used to probe the in-plane and surface-normal structure of anodized aluminium. A new low-voltage anodization protocol gives smooth anodic films on aluminium, suitable for investigation by neutron and X-ray reflectivity.

Online 24 August 2013


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J. Appl. Cryst. (2013). 46, 1397-1406  [ doi:10.1107/S002188981302253X ]

Multiple twinning in pure hexagonal close-packed titanium

L. Bao, Y. Zhang, C. Schuman, J.-S. Lecomte, M.-J. Philippe, X. Zhao and C. Esling

Synopsis: A study of multiple twins in commercial pure titanium evidenced the influence of twinning order on the multiple twin variant, the role of the normalized Schmid factor in the twin variant selection, and the critical condition of twinning being activated by another twin in a neighbouring grain.

Online 18 September 2013


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J. Appl. Cryst. (2013). 46, 1407-1413  [ doi:10.1107/S0021889813022450 ]

Study of the internal structure of polymer micelles by anomalous small-angle X-ray scattering at two edges

M. Sakou, A. Takechi, S. Murakami, K. Sakurai and I. Akiba

Synopsis: Internal structures of polymer micelles of poly(4-vinylphenol)-block-poly(4-bromostyrene) in alkaline solution are characterized using anomalous small-angle X-ray scattering near the Br and Rb K edges.

Online 18 September 2013


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J. Appl. Cryst. (2013). 46, 1414-1424  [ doi:10.1107/S0021889813017913 ]

Electron backscatter diffraction study of twins and intergrowths among quartz crystals in granite

S.-R. Zhao, H.-J. Xu, Q.-Y. Wang and K.-G. Yang

Synopsis: It is shown that the Dauphiné twin is very abundant but the other twin laws (Japan, Esterel, Sardinian, Breithaupt and Cornish) are very rare for the quartz in the granite of Tiantangzhai pluton (China). Besides twin laws, many intergrowths based on overlapping faces are found, and these faces are simply the twin planes of the Japan, Esterel, Sardinian, Breithaupt and Cornish twin laws.

Online 11 September 2013


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J. Appl. Cryst. (2013). 46, 1425-1433  [ doi:10.1107/S0021889813020438 ]

Three-dimensional reciprocal space mapping of diffuse scattering for the study of stacking faults in semipolar (\bf 11{\overline 2}2) GaN layers grown from the sidewall of an r-patterned sapphire substrate

S. Lazarev, S. Bauer, T. Meisch, M. Bauer, I. Tischer, M. Barchuk, K. Thonke, V. Holy, F. Scholz and T. Baumbach

Synopsis: Three-dimensional reciprocal space mapping is found to be a powerful and crucial method for the analysis of diffuse scattering originating from stacking faults that are diffracting in a noncoplanar geometry. The technique could be used to confirm transmission electron microscopy visibility criteria and to distinguish the origins of diffuse scattering signals.

Online 11 September 2013


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J. Appl. Cryst. (2013). 46, 1434-1446  [ doi:10.1107/S0021889813020335 ]

Rietveld refinement, morphology and optical properties of (Ba1-xSrx)MoO4 crystals

I. C. Nogueira, L. S. Cavalcante, P. F. S. Pereira, M. M. de Jesus, J. M. Rivas Mercury, N. C. Batista, M. S. Li and E. Longo

Synopsis: Crystals of barium strontium molybdate, (Ba1-xSrx)MoO4, with x = 0, 0.25, 0.50, 0.75 and 1, have been synthesized by the co-precipitation (drop-by-drop) method. With increasing x, it is found that the crystal shape is modified and the crystal size, optical band gap and photoluminescence decrease.

Online 11 September 2013


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J. Appl. Cryst. (2013). 46, 1447-1454  [ doi:10.1107/S002188981302150X ]

Two-dimensional indirect Fourier transformation for evaluation of small-angle scattering data of oriented samples

G. Fritz-Popovski

Synopsis: The indirect Fourier transformation technique is extended to two-dimensional small-angle scattering patterns of oriented samples.

Online 18 September 2013


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J. Appl. Cryst. (2013). 46, 1455-1466  [ doi:10.1107/S0021889813020918 ]

Calcium carbonate microparticle templates using a PHOS-b-PMAA double hydrophilic copolymer

M. Mihai, G. Mountrichas, S. Pispas, I. Stoica, M. Aflori, M. Auf der Landwehr, I. Neda and S. Schwarz

Synopsis: Almost spherical CaCO3 microparticles were obtained with poly(p-hydroxystyrene-b-methacrylic acid) (PHOS-b-PMAA), tuning the CaCO3 nuclei growth conditions via the inorganic and polymer concentrations. The synergetic action of the CaCO3 intrinsic characteristics and the enhanced pH sensitivity of the new composites make them potential drug release systems.

Online 18 September 2013


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J. Appl. Cryst. (2013). 46, 1467-1474  [ doi:10.1107/S0021889813021729 ]

Blind source separation and automatic tissue typing of microdiffraction data by hierarchical nonnegative matrix factorization

M. Ladisa, A. Lamura and T. Laudadio

Synopsis: A nonnegative blind source separation technique, known as nonnegative matrix factorization, is applied to microdiffraction data to extract characteristic patterns and to determine their spatial distribution in tissue typing problems occurring in bone-tissue engineering.

Online 18 September 2013


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J. Appl. Cryst. (2013). 46, 1475-1480  [ doi:10.1107/S0021889813021468 ]

Fourier crystal diffractometry based on refractive optics

P. Ershov, S. Kuznetsov, I. Snigireva, V. Yunkin, A. Goikhman and A. Snigirev

Synopsis: It is proposed to use a compound refractive lens as a Fourier transformer to study structured single-crystal materials by means of high-resolution X-ray diffractometry. Fourier patterns recorded at different angles along the rocking curve provide detailed information on the intrinsic structure of the object.

Online 18 September 2013


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J. Appl. Cryst. (2013). 46, 1481-1489  [ doi:10.1107/S0021889813022358 ]

A wide-angle X-ray fibre diffraction method for quantifying collagen orientation across large tissue areas: application to the human eyeball coat

J. K. Pijanka, A. Abass, T. Sorensen, A. Elsheikh and C. Boote

Synopsis: A wide-angle X-ray fibre diffraction method is presented, which allows quantification of collagen orientation across large tissue areas. Application to the human eyeball coat (cornea and sclera) has yielded detailed maps of preferred fibril orientation and isotropic collagen distribution.

Online 18 September 2013


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J. Appl. Cryst. (2013). 46, 1490-1500  [ doi:10.1107/S002188981302164X ]

Tuning the growth properties of Ge quantum dot lattices in amorphous oxides by matrix type

M. Buljan, M. Jercinovic, Z. Siketic, I. Bogdanovic-Radovic, I. Delac Marion, M. Kralj, M. Ivanda, A. Turkovic, G. Drazic, S. Bernstorff and N. Radic

Synopsis: A strong influence of matrix type on self-assembled growth of three-dimensional Ge quantum dot lattices in amorphous oxide matrices is demonstrated. An interplay between quantum-dot-related surface features and smoothing tendency of the matrix determines the type and quality of Ge quantum dot ordering.

Online 18 September 2013


cryocrystallography papers


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J. Appl. Cryst. (2013). 46, 1501-1507  [ doi:10.1107/S002188981301786X ]

Graphene as a protein crystal mounting material to reduce background scatter

J. L. Wierman, J. S. Alden, C. U. Kim, P. L. McEuen and S. M. Gruner

Synopsis: A new method is presented to reduce background scatter by use of graphene-based mounting of protein crystals.

Online 3 August 2013


short communications


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J. Appl. Cryst. (2013). 46, 1508-1512  [ doi:10.1107/S0021889813021900 ]

A multi-length-scale USAXS/SAXS facility: 10-50 keV small-angle X-ray scattering instrument

B. Freelon, K. Suthar and J. Ilavsky

Synopsis: A high-energy small-angle X-ray scattering (SAXS) facility has been implemented and integrated as part of an ultra-small-angle X-ray scattering (USAXS) suite; the instrument is described.

Online 18 September 2013


computer programs


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J. Appl. Cryst. (2013). 46, 1513-1517  [ doi:10.1107/S0021889813020098 ]

NCImilano: an electron-density-based code for the study of noncovalent interactions

G. Saleh, L. Lo Presti, C. Gatti and D. Ceresoli

Synopsis: A code to investigate noncovalent interactions making use only of the electron density distribution (theoretically or experimentally derived) is presented.

Online 11 September 2013


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J. Appl. Cryst. (2013). 46, 1518-1520  [ doi:10.1107/S0021889813017858 ]

Interactive visualization tools for the structural biologist

B. T. Porebski, B. K. Ho and A. M. Buckle

Synopsis: Two software plugins are presented for the Mac OSX operating system that allow rapid and convenient visualization of Protein Data Bank files and X-ray diffraction images directly within the file browser, without the need for full-featured applications.

Online 3 August 2013


 

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J. Appl. Cryst. (2013). 46, 1521-1522  [ doi:10.1107/S0021889813021390 ]

INSTAT: a program for computing non-ideal probability density functions of |E|

U. Shmueli

Synopsis: A computer program for ideal and non-ideal probability density functions of the magnitude of the normalized structure factor is described in detail. The program and related files are deposited as supplementary material.

Online 11 September 2013


laboratory notes


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J. Appl. Cryst. (2013). 46, 1523-1527  [ doi:10.1107/S0021889813018839 ]

Innovative insights in a plug flow microreactor for operando X-ray studies

S. J. A. Figueroa, D. Gibson, T. Mairs, S. Pasternak, M. A. Newton, M. Di Michiel, J. Andrieux, K. C. Christoforidis, A. Iglesias-Juez, M. Fernández-García and C. Prestipino

Synopsis: Temperature gradients within a plug flow microreactor were minimized by means of an aluminium shield. A further improvement was made via focusing the infrared radiation onto the catalyst bed. The result was an overall improvement in the efficiency of the reactor at high temperatures.

Online 3 August 2013


addenda and errata


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J. Appl. Cryst. (2013). 46, 1528  [ doi:10.1107/S0021889813022826 ]

A novel small-angle neutron scattering detector geometry. Corrigendum

K. Kanaki, A. Jackson, R. Hall-Wilton, F. Piscitelli, O. Kirstein and K. H. Andersen

Synopsis: Errors in the paper by Kanaki, Jackson, Hall-Wilton, Piscitelli, Kirstein & Andersen [J. Appl. Cryst. (2013), 46, 1031-1037] are corrected.

Online 11 September 2013


crystallographers


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J. Appl. Cryst. (2013). 46, 1529-1530  [ doi:10.1107/S0021889813023285 ]

2014 American Crystallographic Association Patterson Award to John Helliwell

Online 11 September 2013


 

J. Appl. Cryst. (2013). 46, 1531-1536

forthcoming meetings and short courses


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