forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section A: Foundations and Advances.

See also Forthcoming articles in all IUCr journals.

Accepted 31 July 2018

Blind lattice-parameter determination of cubic and tetragonal phases with high accuracy using a single EBSD pattern

We propose a reliable method which can accurately derive the Bravais-lattice type and its lattice parameters of unknown phases from a single EBSD pattern without a priori knowledge. By solving the geometric relationships in an EBSD pattern based on a huge overdetermined system of equations, error accumulation can be avoided, with the relative errors confined to ~1% for lattice parameters, <0.4% for axial ratios, and ~0.1° for crystal orientation.

Accepted 11 July 2018

The real part of the dispersion surface in X-ray dynamical diffraction in the Laue case for perfect crystals

The real part of the dispersion surface in X-ray dynamical diffraction in the Laue case for perfect crystals is analysed using a Riemann surface.

Accepted 11 July 2018

Vertex collisions in 3-periodic nets of genus 4

A complete set of unstable 3-periodic nets of genus 4 is derived and fully described.

Accepted 10 July 2018

Energy flow of Bloch waves in X-ray dynamical diffraction in the Laue case for perfect crystals

The direction of energy flow for Bloch waves during X-ray dynamical diffraction in perfect crystals is investigated.

Accepted 10 July 2018

Intensive X-ray standing-wave-like fields localized near a surface of a crystalline superlattice

A resonantly enhanced X-ray standing-wave-like field localized in the vicinity of a surface of a crystalline superlattice is analytically shown to exist.

Accepted 10 July 2018

Experimental and theoretical investigations of an X-ray LLL interferometer with a wedge-shaped mirror plate

An X-ray LLL interferometer with a wedge-shaped mirror plate is experimentally and theoretically investigated.

Accepted 7 July 2018

An algebraic approach to cooperative rotations in networks of interconnected rigid units

This article presents an algebraic approach to the analysis of cooperative rotations in networks of interconnected rigid units wherein the geometric constraints of connectedness reduce, in the small rotation-angle limit, to a homogeneous linear system of equations. The approach is illustrated by application to perovskites, to quartz, and to the hexagonal and tetragonal tungsten bronzes.

Accepted 1 July 2018

X-ray reflectivity of chemically vapor-deposited diamond single crystals in the Laue geometry

Absolute X-ray reflectivity of chemically vapor-deposited diamond-single-crystal plates was measured in the Laue geometry. The results are interpreted in terms of solution of the Darwin–Hamilton equations describing radiation transfer in a crystal represented by an ensemble of uncorrelated misoriented blocks.

Accepted 27 June 2018

Application of differential resonant high-energy X-ray diffraction to three-dimensional structure studies of nanosized materials: A case study of Pt–Pd nanoalloy catalysts

Resonant high-energy X-ray diffraction as a tool to study the structure of materials with limited structural coherence.

Accepted 19 June 2018

Specular reflection intensity modulated by grazing-incidence diffraction in a wide angular range

A theoretical description is given of the novel X-ray diffraction effect in single-crystal structures with a distorted crystal subsurface based on the dynamical theory of diffraction.

Accepted 13 June 2018

The phase problem for two-dimensional crystals. II. Simulations

Phase retrieval using diffraction data from two-dimensional crystals and minimal molecular envelope information is examined by simulation. Practical considerations for application to X-ray free-electron laser data are discussed.

Accepted 13 June 2018

Fast analytical evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of the electron density

The exact potential and multipole moment method for evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of electron densities is significantly improved in terms of both speed and accuracy by integrating the exact potential using a fully analytical technique.

Accepted 12 June 2018

Variation of second-order piezoelectric coefficients with respect to a finite strain measure

Higher-order piezoelectric coefficients are finite strain measure dependent, and therefore consistency between the strain measure used in nonlinear constitutive modelling of piezoelectric materials and higher-order piezoelectric coefficients is required. A general transformation formula for the second-order piezoelectric tensor (elastostriction) is derived, and additionally specific transformation formulae for the piezoelectric coefficients for the crystallographic {\bar4}3m and 6mm classes are presented. As an example, the piezoelectric coefficients are recalculated for GaN and GaAs crystals. The results show that typical variation is about 5%, but for some components it may reach a prominent 20%.


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