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Preview: Forthcoming article in Journal of Applied Crystallography

Forthcoming article in Journal of Applied Crystallography



Journal of Applied Crystallography covers a wide range of crystallographic topics from the viewpoints of both techniques and theory. The journal presents articles on the application of crystallographic techniques and on the related apparatus and computer



 






Crystallography of the Mg2Y precipitates in a damping Mg-Cu-Mn-Zn-Y alloy
The novel orientation relationship, the crystallographic morphology and the defect structure across interfaces of the Mg2Y precipitates in an as-cast Mg-Cu-Mn-Zn-Y damping alloy has been reported in the present work.These results will shed light on the formation of the moveable dislocations and its association with the damping properties, which is critical in microstructure design of damping Mg alloys.



Determination of closed porosity in rocks by small-angle neutron scattering
A new methodology has been developed to determine the fraction of open and closed porosity without reaching to zero average contrast (ZAC) condition using (ultra) small-angle neutron scattering.



Growth, structural and physical properties of diiso­propyl­ammonium bromide molecular single crystal
Diiso­propyl­ammonium bromide single crystals were grown by slow evaporation technique with twinned, Hirshfeld surface, ferroelectric and photoluminescence analysis.



Versatile electrochemical cell for Li-/Na-ion batteries and high-throughput setup for combined operando X-ray diffraction and absorption spectroscopy
An operando set-up, that enables deep insights into working mechanisms of electrode materials under working conditions using quasi-simultaneous XRD, XANES and EXAFS analysis, is described.



The use of Haptic Interfaces and Web-Based Information in Crystallography: An Application to a 'Screen to Beam' Interface
haptic interface and related database is used to assess crystallization screening, share results, and enable efficient in-situ diffraction characterization of resulting crystals.



Highly dense stacking faults in supersaturated nitrided layer on austenitic stainless steel
Dense stacking faults in supersaturated nitrided layer produced on austenitic stainless steel were systematically investigated by TEM, and then a novel microstructure model of clustered stacking faults embedded in f.c.c. structure was built.



Direct Monitoring of Calcium-Triggered Phase Transitions in Cubosomes Using SAXS Combined with Microfluidics
Combination of microfluidics with X-ray techniques for performing dynamic structural studies on nanoparticulate formulations.



Stress influence on the properties of Ge nanocrystals in SiO2 matrix
We explored the stress which develops during the growth of Ge QDs in silica matrix, and how it affects the materials properties.



On the forbidden and the optimum crystallographic variant of rutile in garnet
On the critical structural factors dictating the selection of optimum COR in the structurally complicated system, such as the rutile-garnetsystem.



A Synchrotron X-ray diffraction deconvolution method for the measurement of residual stress in thermal barrier coatings as a function of depth
The strain profile in a YZrO3 thermal barrier coating has been measured and shows possible mechanisms of in-service failure. The method relied of deconvolutiong diffraction patterms at diffent depths fro the reflection geometry used. The non-destructive test could be applied to whole fabricated components









Formation of swift heavy ion tracks on a rutile TiO2 (001) surfaceThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).
Formation of ion tracks on a rutile TiO2 (001) surface after exposure to swift heavy ions under grazing incidence is studied using atomic force microscopy, grazing-incidence small-angle X-ray scattering and in situ time-of-flight elastic recoil detection analysis.






Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances
A diffraction pattern simulation of cellulose fibrils is presented, using a modification of the Debye formula in cylindrical coordinates. Pair distances are labelled by atom type and quantized using a two-dimensional histogram, which greatly decreases the computation time and maintains a smaller R factor.



X-ray multi-beam resonant diffraction analysis of crystal symmetry for layered perovskite YBaCuFeO5
The possibility of using resonant multi-beam diffraction to resolve the crystal symmetry of YBaCuFeO5 is demonstrated.






Evaluation of intragranular strain and average dislocation density in single grains of a polycrystal using K-map scanning
K-map scanning offers the possibility of characterizing intragranular strains and average dislocation density in single grains of plastically deformed polycrystals.



New insights into BaTi1–xSnxO3 (0 ≤ x ≤ 0.20) phase diagram from neutron diffraction data
Neutron powder diffraction (NPD) data were used to study the evolution of the crystal structure of BaTi1−xSnxO3 (BTS) induced by variations in the Ti/Sn ratio and temperature. The results obtained from NPD data are somewhat different from those previously determined from X-ray diffraction data, because NPD allows for a more precise determination of the Ba—O bond distances, fractional atomic coordinates and displacement parameters.



Magnetic scattering in the simultaneous measurement of small-angle neutron scattering and Bragg edge transmission from steelThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).
A technique for the analysis of magnetic scattering has been developed, where small-angle neutron scattering and Bragg edge transmission measurements are performed simultaneously. This technique is shown to provide crystallographic information for ferrite crystallites and nanostructural information for precipitates in steel.



ISOSUBGROUP: an internet tool for generating isotropy subgroups of crystallographic space groups
The new ISOSUBGROUP tool generates the isotropy subgroups of crystallographic space groups arising from arbitrary superpositions of irreducible representations, including magnetic and/or incommensurate cases, without reference to a parent structure.



Averaging the intensity of many-layered structures for accurate stacking-fault analysis using Rietveld refinement
Fast algorithms for calculating diffraction patterns from stacking-faulted materials have resulted in real speed gains of the order of 10 000 and more, allowing rapid structural and microstructural analysis of complex systems. These processes have been implemented in the computer program TOPAS Version 6.



Complex precipitation phenomena in strip cast steels with high sulfur and copper contents
Transmission electron microscopy, atom probe tomography and small-angle neutron scattering are used to investigate precipitate formation in high Cu and S direct strip cast steels. S is found to be retained in solid solution in the as-cast condition and the composition of the Cu precipitates is found to depend on the initial alloy composition.






A critical examination of the decoupling approximation for small-angle scattering from hard ellipsoids of revolution
The limitations of the popular decoupling approximation used for the analysis of small-angle scattering from dispersions of anisotropic particles are established for ellipsoids of revolution of aspect ratio 0.333–3 as a function of particle concentration. The results provide guidance for the analysis and interpretation of small-angle scattering from colloidal, nanoparticle and protein solutions and suspensions.



MAGNDATA: towards a database of magnetic structures. I. The commensurate case
A free web page under the name MAGNDATA, which provides detailed quantitative information on more than 400 published magnetic structures, has been developed. This first article is devoted to explaining the information and analysis tools available there for a set of more than 360 commensurate magnetic structures.



Origin of quasi-mosaic effect for symmetric skew planes in a silicon or germanium plate
An anisotropic deformation in silicon and germanium crystals effectively used for experiments is the quasi-mosaic curvature, which involves the curvature of crystallographic planes that would be flat in the case of an isotropic medium. Here, the curvature of {110} planes in a silicon crystal was obtained through the quasi-mosaic effect in the symmetric configuration and it was experimentally verified at the European Synchrotron Radiation Facility in Grenoble, France.



A radially accessible tubular in situ X-ray cell for spatially resolved operando scattering and spectroscopic studies of electrochemical energy storage devices
Spatially resolved X-ray scattering and spectroscopy measurements, to separately probe and map reactions of individual components and regions within an operating electrochemical device, are enabled by the development of a tubular in situ cell.



Theoretical considerations in the construction of hard X-ray resonators at inclined incidence with ultra-high efficiency and resolution
Detailed considerations of how to construct inclined-incidence hard X-ray resonators are presented.



Thermal expansion anisotropy as source for microstrain broadening of polycrystalline cementite, Fe3C
Temperature-dependent synchrotron X-ray diffraction and neutron diffraction data from cementite, Fe3C, powder consisting of polycrystalline powder particles reveal temperature-dependent microstrain broadening. The extent and anisotropy of this broadening can be related to the simultaneously measured anisotropic thermal expansion of the orthorhombic unit cell via a model for thermal-microstress-induced microstrain.



PyNX.Ptycho: a computing library for X-ray coherent diffraction imaging of nanostructures
An open-source Python library, PyNX.ptycho, is presented for the reconstruction of ptychographic data, optionally using OpenCL for high-performance computing. The article includes examples of analysis for both simulated and experimental data.



In situ observation of the motion of ferroelectric domain walls in Bi4Ti3O12 single crystals
The motion of ferroelectric domain walls (DWs) in a ferroelectric Bi4Ti3O12 single crystal was observed in situ under electron-beam irradiation in a transmission electron microscope. The migration of Ps(a)-90° DWs and the growth/annihilation of new needle-like Ps(a)-90° domains in a 20 µm-thick crystal were observed in situ under an applied electric field on a optical microscope.



Crystallographic insights into Ni–Co–Mn–In metamagnetic shape memory alloys
Ni–Co–Mn–In alloys are promising functional materials owing to their excellent multiple magnetoresponsive properties, which are closely related to their microstructures. In this work, the morphological and crystallographic features of the 6M modulated martensite in the Ni45Co5Mn37In13 alloy were characterized by electron backscatter diffraction and high-resolution transmission electron microscopy to provide comprehensive crystallographic information for related studies on these alloys.



MOMAC: a SAXS/WAXS laboratory instrument dedicated to nanomaterials
An in-house-constructed SAXS/WAXS instrument dedicated to the study of a wide range of nanomaterials is described. The different parts of the instrument are described in detail, along with several calibration standards and examples from recent research.



Self-organized in-plane ordering of nanostructures at epitaxial ferroelectric–ferromagnetic interfaces
Self-assembled nanostructures of ferroelectric–ferromagnetic oxide interfaces are observed in multilayer structures via the grazing-incidence small-angle X-ray scattering technique. Driven by the combination of strain relaxation and diffusion/segregation processes, an interdiffused columnar structure is formed with magnetic consequences.



The new NCPSS BL19U2 beamline at the SSRF for small-angle X-ray scattering from biological macromolecules in solutionThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).
A new biological small-angle X-ray scattering beamline (BioSAXS, BL19U2) at the Shanghai Synchrotron Radiation Facility (SSRF) is dedicated exclusively to small-angle scattering experiments from biological macromolecules in solution. As part of the important facilities in the National Center for Protein Sciences Shanghai (NCPSS), this BioSAXS beamline is the first in China to serve the rapidly increasing biology communities.



Phase-targeted X-ray diffraction
A method to enhance the X-ray diffraction signal of a specific targeted crystalline phase within a sample is presented. This technique can be implemented in a handheld or in-line instrument format.



Quantitative characterization of the microstructure of heat-treated Zr-Excel by neutron line profile analysis
Heat treatments in the (α + β) or β phase regime and subsequent cooling induce significant microstructural changes in Zr-Excel (Zr–3.5Sn–0.8Mo–0.8Nb) by generating nondiffusional complex martensitic products. In the current study it is shown how modern whole pattern diffraction line profile analysis can individually characterize the defect structure of the martensitic and non-martensitic components of heat-treated Zr-Excel samples.



Asymmetric band flipping for time-of-flight neutron diffraction data
The band-flipping algorithm for structure solution with neutron data has been modified to account for the possible differing size of positive and negative neutron scattering lengths in a sample. Together with the band modification of low-density elimination it has been implemented in TOPAS and tested with both powder and Laue single-crystal time-of-flight neutron diffraction data.



Morphology of Fe nanolayers with Pt overlayers on low-temperature annealing
The grain morphology and the agglomeration process due to low-temperature annealing (473 K) have been studied in Fe layers with Pt overlayers. Grazing-incidence small-angle X-ray scattering data indicate that the nanoparticles or nanoclusters appear as bimodal distributions and remain largely unaffected by annealing time.



Simultaneous small-angle neutron scattering and Fourier transform infrared spectroscopic measurements on cocrystals of syndiotactic polystyrene with polyethylene glycol dimethyl ethersThis article will form part of a virtual special issue of the journal, presenting some highlights of the 16th International Conference on Small-Angle Scattering (SAS2015).
A new simultaneous measurement method combining small-angle neutron scattering and Fourier-transform infrared spectroscopy was applied to a study on a syndiotactic polystyrene cocrystal with polyethylene glycol dimethyl ether with a molecular weight of 500. It is suggested that the guest molecules in the crystalline region have an elongated structure along the thickness direction of the crystalline lamellae.



High-performance powder diffraction pattern simulation for large-scale atomistic models via full-precision pair distribution function computation
A new algorithm is developed for high-performance computing of accurate powder diffraction patterns using the Debye scattering equation. The software implementing this alogrithm runs on a cluster of CPair-PU/GPU multi-core processors and allows rapid simulation of atomistic models of materials composed of several million atoms.



Rapid measurement scheme for texture in cubic metallic materials using time-of-flight neutron diffraction at iMATERIA
A system for rapid texture measurement has been developed on the time-of-flight diffractometer iMATERIA, beamline BL 20, at MLF/J-PARC, Japan. Quantitative texture measurement for steel has become possible within a few minutes.



Crystal structure of Re-substituted lanthanum tungstate La5.4W1−yReyO12–δ (0 ≤ y ≤ 0.2) studied by neutron diffraction
This work describes in detail the structure of nonsubstituted and Re-substituted lanthanum tungstates studied through neutron diffraction as a function of temperature between 1.5 and 1200 K. Thermogravimetry and electron probe micro-analysis techniques were employed in combination with neutron diffraction to locate Re atoms in the LaWO crystal structure.






Efficient computation of the scattering intensity from systems of nonspherical particles
The authors present an algorithm to compute the elastic scattering signal from nonspherical particles at arbitrary concentration that scales bilinearly in particle number and angular resolution of the scattering distribution.



An advanced three-dimensional RHEED mapping approach to the diffraction study of Co/MnF2/CaF2/Si(001) epitaxial heterostructures
An advanced three-dimensional mapping approach to reflection high-energy electron diffraction (RHEED) is discussed in detail and applied to study epitaxially grown magnetically ordered Co/MnF2/CaF2/Si(001) heterostructures.



Accelerating k-nearest-neighbor searches
An accelerated algorithm is presented for locating k points closest to a probe point, with application to searching for lattices closest to a given experimental cell.



Refinement of cryo-EM structures using scattering factors of charged atoms
This article reports a suitable refinement of atomic models with charges against cryo-electron microscopy (cryo-EM) maps using a new package, ScatCurve.



US-SOMO HPLC-SAXS module: dealing with capillary fouling and extraction of pure component patterns from poorly resolved SEC-SAXS data
The US-SOMO HPLC-SAXS (high-performance liquid chromatography coupled with small-angle X-ray scattering) module is an advanced tool for the comprehensive analysis of SEC-SAXS (size-exclusion chromatography coupled with SAXS) data. It includes baseline and band-broadening correction routines, and Gaussian decomposition of overlapping skewed peaks into pure components.



The new neutron grating interferometer at the ANTARES beamline: design, principles and applications
In this paper the principles, design and applications of the new neutron grating interferometry (nGI) setup at the Heinz Maier-Leibnitz Zentrum are presented. The dark-field contrast modality of the setup allows one to obtain spatially resolved information about the microstructure of a sample. In this way, nGI closes the gap between neutron imaging and small-angle neutron scattering.



SPICA: stereographic projection for interactive crystallographic analysis
SPICA provides fully interactive operations for stereographic analysis and beyond. It also includes various modules for essential crystallographic calculations.



Gas-sensitive biological crystals processed in pressurized oxygen and krypton atmospheres: deciphering gas channels in proteins using a novel `soak-and-freeze' methodology
A novel cryogenic gas pressure cell has been designed for structural studies of enzymes requiring gaseous substrates. The proof of principle is demonstrated for test crystals. The pressure cell has been designed for the study of O2-sensitive proteins to reveal pores, channels and reactive centres, and thus to decipher O2 traffic in proteins.



Guinier peak analysis for visual and automated inspection of small-angle X-ray scattering data
Guinier peak analysis (GPA), derived from the Guinier approximation, transforms the Guinier region of small-angle X-ray scattering data into a characteristic peak that verifies the existence of the Guinier region in the data. Deviation of the Guinier peak position in dimensionless GPA plots can be a useful addition to sample characterization and parameter validation protocols.



Design and performance of a novel neutron powder diffractometer: PEARL at TU Delft
This manuscript describes the novel neutron powder diffractometer PEARL at Delft University of Technology and shows the first experimental results.



A new method of calculating planar density: the position-duplication-number method
A new position-duplication-number method of calculating planar density is proposed. The new method does not require any auxiliary illustration.



Mechanisms of void shrinkage in aluminium
The shrinkage of voids in aluminium through in situ annealing is imaged in a transmission electron microscope. It is found that voids first shrink anisotropically from a non-equilibrium to an equilibrium shape and then shrink while maintaining their equilibrium shape until they collapse. It is also observed that shrinkage is quantized, taking place one atomic layer and one void facet at a time.



Construction of a quartz spherical analyzer: application to high-resolution analysis of the Ni Kα emission spectrum
The construction of an α-quartz spherical analyzer and its application to a high-resolution measurement of the Kα1,2 X-ray emission lines of Ni are presented.



Realization of two-dimensional anomalous small-angle scattering of Al alloys at the K absorption edge of Al
Anomalous small-angle scattering measurements at the K absorption edge of Al for alumina powder and Al–Zn alloy foil have been demonstrated using a CCD detector. The change in the scattering intensity agreed with the expected contrast.



Cation distribution and magnetic structure of M-type BaTiMnFe10O19 examined by synchrotron X-ray and neutron studies
Combinational studies of synchrotron X-rays and neutrons have been performed to determine the site occupancy, valence state and magnetic structure of M-type BaTiMnFe10O19.



A new method for quantitative phase analysis using X-ray powder diffraction: direct derivation of weight fractions from observed integrated intensities and chemical compositions of individual phases
A new method for the quantitative phase analysis of multi-component polycrystalline materials using the X-ray powder diffraction technique is proposed. The method can derive weight fractions from single-measurement integrated intensity datasets for individual phases and their chemical compositions. No standard reference material, reference intensity ratio or crystal structural parameter is required.



Lattice strain and tilt mapping in stressed Ge microstructures using X-ray Laue micro-diffraction and rainbow filtering
The lattice tilts and full strain tensor are measured in Ge micro-devices under uniaxial or biaxial stress using standard and rainbow-filtered Laue micro-diffraction. Maps with sub-micrometre resolution of the strain tensor components are in very good agreement with finite element simulations.