journal menuforthcoming articles
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.
research papersDFT predicted symmetry lowering from cubic to tetragonal in nickel hexacyanoferrate
van der Waals corrected density-functional-theory computations predict a new tetragonal (P4m2) equilibrium crystal structure for nickel hexacyanoferrate, a F43m-structured Prussian blue analogue (PBA).
research papersBest Practices for Operando Depth-Resolving Battery Experiments Best Practices for Operando Depth-Resolving Battery Experiments
Abstract We identify experimental considerations to ensure quantitative depth-resolving operando X-ray scattering measurements in a radial transmission geometry. Abstract We identify experimental considerations to ensure quantitative depth-resolving operando X-ray scattering measurements in a radial transmission geometry.
research papersThe nondestructive measurement of strain distributions in air plasma sprayed thermal barrier coatings as a function of depth from entire Debye–Scherrer rings
A 2D method employing whole (or part) Debye–Scherrer rings has been used to obtain a more accurate and reliable strain-mapping result for high-density thermal barrier coatings. The method has other applications, but the use of very high energy synchrotron light makes the study of a highly anisotropic microstructure more tractable.
research papersA routine for the determination of the microstructure of stacking-faulted nickel cobalt aluminium hydroxide precursors for lithium nickel cobalt aluminium oxide battery materials
Stacking faults and interstratification faults in a cobalt- and aluminium-bearing nickel layered double hydroxide used as a precursor for Li(Ni1−x−yCoxAly)O2 battery materials were quantified by a combination of a grid-search approach and a recursive routine for generating and averaging supercells of stacking-faulted layered substances implemented in the TOPAS software.
research papersAccuracy and precision of near-field high-energy diffraction microscopy forward-model-based microstructure reconstructions
A direct comparison is made between electron backscatter diffraction and near-field high-energy diffraction microscopy measurements. A small gold oligocrystal is characterized, and reconstructed orientations and grain-boundary positions are evaluated.
research papersTuning the optical isotropic point of mixed crystals of ethylenediammonium sulfate/selenate
The isotropic point of a uniaxial bianisotropic mixed crystal is shifted by controlling the concentration of an anion impurity in a solid-solution series. A tunable set of iso-index bandpass filters is proposed.
research papersReal- and Q-space travelling: multi-dimensional distribution maps of strain (∊044) and crystal-lattice tilt of suspended monolithic silicon nanowire structures
A multiscale analytical approach is presented for understanding the structure of micro- and nano-fabricated nanowire-based sensors. Using scanning X-ray diffraction microscopy, crystal deformation is evaluated with respect to lattice strain and tilt caused by the manufacturing process of a silicon monolith.
book reviewscomputer programsIPCAS: a direct-method-based pipeline from phasing to model building and refinement for macromolecular structure determination
The pipeline IPCAS (Iterative Protein Crystal structure Automatic Solution) integrates the direct-method program OASIS and other protein crystallography programs for experimental phasing and model building, with emphasis on direct-method single-wavelength anomalous diffraction/single isomorphous replacement phasing and direct-method-aided partial-structure extension.
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