Read by QxMD icon Read

Journal of Applied Crystallography

Céline Lichtensteiger
InteractiveXRDFit is a custom-made MATLAB program that calculates the X-ray diffracted intensity for oxide thin films and heterostructures based on a library of inorganic materials.
December 1, 2018: Journal of Applied Crystallography
Magdalena Ola Cichocka, Jonas Ångström, Bin Wang, Xiaodong Zou, Stef Smeets
Single-crystal electron diffraction (SCED) is emerging as an effective technique to determine and refine the structures of unknown nano-sized crystals. In this work, the implementation of the continuous rotation electron diffraction (cRED) method for high-throughput data collection is described. This is achieved through dedicated software that controls the transmission electron microscope and the camera. Crystal tracking can be performed by defocusing every n th diffraction pattern while the crystal rotates, which addresses the problem of the crystal moving out of view of the selected area aperture during rotation...
December 1, 2018: Journal of Applied Crystallography
Saskia Bucciarelli, Søren Roi Midtgaard, Martin Nors Pedersen, Søren Skou, Lise Arleth, Bente Vestergaard
Coupling of size-exclusion chromatography with biological solution small-angle X-ray scattering (SEC-SAXS) on dedicated synchrotron beamlines enables structural analysis of challenging samples such as labile proteins and low-affinity complexes. For this reason, the approach has gained increased popularity during the past decade. Transportation of perishable samples to synchrotrons might, however, compromise the experiments, and the limited availability of synchrotron beamtime renders iterative sample optimization tedious and lengthy...
December 1, 2018: Journal of Applied Crystallography
Graeme Hansford
A conceptual design for a handheld X-ray diffraction (HHXRD) instrument is proposed. Central to the design is the application of energy-dispersive XRD (EDXRD) in a back-reflection geometry. This technique brings unique advantages which enable a handheld instrument format, most notably, insensitivity to sample morphology and to the precise sample position relative to the instrument. For fine-grained samples, including many geological specimens and the majority of common alloys, these characteristics negate sample preparation requirements...
December 1, 2018: Journal of Applied Crystallography
Takuo Okuchi, Naotaka Tomioka, Narangoo Purevjav, Kaoru Shibata
It is demonstrated that quasielastic neutron scattering is a novel and effective method to analyse atomic scale hydrogen transport processes occurring within a mineral crystal lattice. The method was previously characterized as sensitive for analysing the transport frequency and distance of highly diffusive hydrogen atoms or water molecules in condensed matter. Here are shown the results of its application to analyse the transport of much slower hydrogen atoms which are bonded into a crystal lattice as hydroxyls...
December 1, 2018: Journal of Applied Crystallography
Theyencheri Narayanan, Michael Sztucki, Pierre Van Vaerenbergh, Joachim Léonardon, Jacques Gorini, Laurent Claustre, Franc Sever, John Morse, Peter Boesecke
This article presents the main technical features and performance of the upgraded beamline ID02 at the ESRF. The beamline combines different small-angle X-ray scattering techniques in one unique instrument, enabling static and kinetic investigations from ångström to micrometre size scales and time resolution down to the sub-millisecond range. The main component of the instrument is an evacuated detector tube of length 34 m and diameter 2 m. Several different detectors are housed inside a motorized wagon that travels along a rail system, allowing an automated change of the sample-detector distance from about 1 to 31 m as well as selection of the desired detector...
December 1, 2018: Journal of Applied Crystallography
Chenyang Shi
A new software program, xINTERPDF , that analyzes the intermolecular correlations in organic compounds via measured X-ray total scattering data is described.
October 1, 2018: Journal of Applied Crystallography
Grethe Vestergaard Jensen, John George Barker
In small-angle scattering theory and data modeling, it is generally assumed that each scattered ray - photon or neutron - is only scattered once on its path through the sample. This assumption greatly simplifies the interpretation of the data and is valid in many cases. However, it breaks down under conditions of high scattering power, increasing with sample concentration, scattering contrast, sample path length and ray wavelength. For samples with a significant scattering power, disregarding multiple scattering effects can lead to erroneous conclusions on the structure of the investigated sample...
October 1, 2018: Journal of Applied Crystallography
K Ian White, Valeria Bugris, Andrew A McCarthy, Raimond B G Ravelli, Krisztián Csankó, Alberto Cassetta, Sandor Brockhauser
The installation of multi-axis goniometers such as the ESRF/EMBL miniKappa goniometer system has allowed the increased use of sample reorientation in macromolecular crystallography. Old and newly appearing data collection methods require precision and accuracy in crystal reorientation. The proper use of such multi-axis systems has necessitated the development of rapid and easy to perform methods for establishing and evaluating device calibration. A new diffraction-based method meeting these criteria has been developed for the calibration of the motors responsible for rotational motion...
October 1, 2018: Journal of Applied Crystallography
V Lutz-Bueno, C Arboleda, L Leu, M J Blunt, A Busch, A Georgiadis, P Bertier, J Schmatz, Z Varga, P Villanueva-Perez, Z Wang, M Lebugle, C David, M Stampanoni, A Diaz, M Guizar-Sicairos, A Menzel
In most cases, the analysis of small-angle and wide-angle X-ray scattering (SAXS and WAXS, respectively) requires a theoretical model to describe the sample's scattering, complicating the interpretation of the scattering resulting from complex heterogeneous samples. This is the reason why, in general, the analysis of a large number of scattering patterns, such as are generated by time-resolved and scanning methods, remains challenging. Here, a model-free classification method to separate SAXS/WAXS signals on the basis of their inflection points is introduced and demonstrated...
October 1, 2018: Journal of Applied Crystallography
Hirotaka Yamaguchi, Akito Kuramata
Planar defects in -oriented β-Ga2 O3 wafers were studied using X-ray topography. These planar defects were rectangular with dimensions of 50-150 µm, and the X-ray topography analysis revealed that they were stacking faults (SFs) enclosed by a single partial dislocation loop on the plane. The SF formation was found to be supported by a unique structural feature of the plane as a slip plane; the plane consists of close-packed octahedral Ga and O layers, allowing slips to form SFs. Vacancy arrays along the b axis in the octahedral Ga layer reduce the self-energy of the edge component in the partial dislocation extending along the b axis...
October 1, 2018: Journal of Applied Crystallography
Ronald L Cappelletti, Terrence J Udovic, Hui Li, Rick L Paul
Commercial glassy carbon plates being used as absolute intensity calibration standards in small-angle X-ray scattering applications (NIST SRM 3600) have been characterized in several recent publications. This contribution adds to the characterization by measuring the hydrogen content of a plate to be (4.8 ± 0.2) × 10-4 (mol H)/(mol C), and by measuring the vibrational spectrum by neutron inelastic scattering. The spectrum bears a strong resemblance to published measurements on graphite, allowing the identification of several spectral features...
October 1, 2018: Journal of Applied Crystallography
Stef Smeets, Xiaodong Zou, Wei Wan
Serial electron crystallography has been developed as a fully automated method to collect diffraction data on polycrystalline materials using a transmission electron microscope. This enables useful data to be collected on materials that are sensitive to the electron beam and thus difficult to measure using the conventional methods that require long exposure of the same crystal. The data collection strategy combines goniometer translation with electron beam shift, which allows the entire sample stage to be probed...
October 1, 2018: Journal of Applied Crystallography
Stephen P Thompson, Hilary Kennedy, Sarah J Day, Annabelle R Baker, Benjamin M Butler, Emmal Safi, Jon Kelly, Andrew Male, Jonathan Potter, Tom Cobb, Claire A Murray, Chiu C Tang, Aneurin Evans, Ronaldo Mercado
Liquid oceans and ice caps, along with ice crusts, have long been considered defining features of the Earth, but space missions and observations have shown that they are in fact common features among many of the solar system's outer planets and their satellites. Interactions with rock-forming materials have produced saline oceans not dissimilar in many respects to those on Earth, where mineral precipitation within frozen seawater plays a significant role in both determining global properties and regulating the environment in which a complex ecosystem of extremophiles exists...
August 1, 2018: Journal of Applied Crystallography
Fermin Otálora, A Mazurier, J M Garcia-Ruiz, M J Van Kranendonk, E Kotopoulou, A El Albani, C J Garrido
Crystallography has a long history of providing knowledge and methods for applications in other disciplines. The identification of minerals using X-ray diffraction is one of the most important contributions of crystallography to earth sciences. However, when the crystal itself has been dissolved, replaced or deeply modified during the geological history of the rocks, diffraction information is not available. Instead, the morphology of the crystal cast provides the only crystallographic information on the original mineral phase and the environment of crystal growth...
August 1, 2018: Journal of Applied Crystallography
Ryan C Hurley, Eric B Herbold, Darren C Pagan
Three-dimensional X-ray diffraction (3DXRD), a method for quantifying the position, orientation and elastic strain of large ensembles of single crystals, has recently emerged as an important tool for studying the mechanical response of granular materials during compaction. Applications have demonstrated the utility of 3DXRD and X-ray computed tomography (XRCT) for assessing strains, particle stresses and orientations, inter-particle contacts and forces, particle fracture mechanics, and porosity evolution in situ ...
August 1, 2018: Journal of Applied Crystallography
Bärbel Krause, Dmitry S Kuznetsov, Andrey E Yakshin, Shyjumon Ibrahimkutty, Tilo Baumbach, Fred Bijkerk
Lanthanum and lanthanum nitride thin films were deposited by magnetron sputtering onto silicon wafers covered by natural oxide. In situ and real-time synchrotron radiation experiments during deposition reveal that lanthanum crystallizes in the face-centred cubic bulk phase. Lanthanum nitride, however, does not form the expected NaCl structure but crystallizes in the theoretically predicted metastable wurtzite and zincblende phases, whereas post-growth nitridation results in zincblende LaN. During deposition of the initial 2-3 nm, amorphous or disordered films with very small crystallites form, while the surface becomes smoother...
August 1, 2018: Journal of Applied Crystallography
Stephan Niebling, Alexander Björling, Sebastian Westenhoff
[This corrects the article DOI: 10.1107/S1600576714009959.].
June 1, 2018: Journal of Applied Crystallography
Sven C Vogel, Chris M Biwer, David H Rogers, James P Ahrens, Robert E Hackenberg, Drew Onken, Jianzhong Zhang
A tool named Cinema:Debye-Scherrer to visualize the results of a series of Rietveld analyses is presented. The multi-axis visualization of the high-dimensional data sets resulting from powder diffraction analyses allows identification of analysis problems, prediction of suitable starting values, identification of gaps in the experimental parameter space and acceleration of scientific insight from the experimental data. The tool is demonstrated with analysis results from 59 U-Nb alloy samples with different compositions, annealing times and annealing temperatures as well as with a high-temperature study of the crystal structure of CsPbBr3 ...
June 1, 2018: Journal of Applied Crystallography
P Scardi, M Ermrich, A Fitch, E-Wen Huang, R Jardin, R Kuzel, A Leineweber, A Mendoza Cuevas, S T Misture, L Rebuffi, Christian Schimpf
Separation of size and strain effects on diffraction line profiles has been studied in a round robin involving laboratory instruments and synchrotron radiation beamlines operating with different radiation, optics, detectors and experimental configurations. The studied sample, an extensively ball milled iron alloy powder, provides an ideal test case, as domain size broadening and strain broadening are of comparable size. The high energy available at some synchrotron radiation beamlines provides the best conditions for an accurate analysis of the line profiles, as the size-strain separation clearly benefits from a large number of Bragg peaks in the pattern; high counts, reliable intensity values in low-absorption conditions, smooth background and data collection at different temperatures also support the possibility to include diffuse scattering in the analysis, for the most reliable assessment of the line broadening effect...
June 1, 2018: Journal of Applied Crystallography
Fetch more papers »
Fetching more papers... Fetching...
Read by QxMD. Sign in or create an account to discover new knowledge that matter to you.
Remove bar
Read by QxMD icon Read

Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"