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debye  diffraction  lattice  layered  periodic  phase transformations  phase  ray  scattering equation  scattering  structure  theory 
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Preview: Forthcoming article in Acta Crystallographica Section A: Foundations of Crystallography

Forthcoming article in Acta Crystallographica Section A Foundations and Advances

Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination


Thermal evolution of Mg–Al and Ni–Al layered double hydroxides: the structure of the dehydrated phase
A loss of water molecules leads to the topotactic transformation of the initial structure of Mg–Al and Ni–Al layered double hydroxides having a hydrotalcite-like structure and consisting of 3R1 and 2H1 layered fragments with trigonal prismatic interlayers. The structure of the dehydrated phase comprises turbostratically disordered 3R2 and 1H layered fragments with octahedral interlayers that can be related to the change in orientation of interlayer anions and the appearance of tetrahedrally coordinated cations in the interlayers.

100 years of Debye's scattering equation
Debye's scattering equation constitutes the most accurate description of the intensity scattered by an ideal powder. Milestone applications and theoretical developments are reviewed and discussed.

Two-periodic self-dual tilings
All uninodal, binodal and trinodal 2-periodic self-dual tilings are enumerated and described.

Revisiting La0.5Sr1.5MnO4 lattice distortion and charge ordering with multi-beam resonant diffraction
Sinusoidal wave type distortions of La0.5Sr1.5MnO4 in the low-temperature orthorhombic phase were observed using multi-beam resonant X-ray diffraction and dynamical theory.

Peter J. W. Debye – a whole life devoted to science
Debye's works on the origin and evolution of the scattering equation and its first uses are briefly re-examined. The career of the great scientist and some of his other numerous and diverse contributions to science are also reviewed.

Observing structural reorientations at solvent–nanoparticle interfaces by X-ray diffraction – putting water in the spotlight
Nanoparticles and solvents interact and interdependently change their structural arrangement, as probed by the X-ray pair distribution function.

Sphere packings as a tool for the description of martensitic phase transformations
Martensitic phase transformations are described by means of group–subgroup relations and sphere-packing considerations.

An alternative to the goodness of fit
A robust alternative to the goodness of fit is derived, aGoFs, and a systematic error in the experimental s.u.'s is found with the help of the aGoFs, which effectively veils the presence of other systematic errors.

Towards atomistic understanding of polymorphism in the solvothermal synthesis of ZrO2 nanoparticles
The chemical path towards different polymorphs in the solvothermal synthesis of zirconia nanoparticles is decided by a complex interplay among reactants and applied conditions: at low temperature the structural similarity between the amorphous intermediate phase and monoclinic ZrO2 results in almost phase-pure ∼5 nm monoclinic-ZrO2. Atomic scale pair distribution function analysis over the entire course of the reaction provides an understanding, and thereby control, of nanoparticle polymorphism.

Direct observation of incommensurate structure in Mo3Si
Mo3Si with a small off-stoichiometry in composition has an incommensurate crystal structure with a non-cubic unit cell. Atom-probe tomography and atomic resolution Z-contrast imaging suggest that site substitution causes the development of split atomic positions, disorder and vacancies.

Residue-based scattering factors
Amino-acid residues are chosen to form globs and empirical formulas for residue-based scattering factors have been developed.

Quantitative theory of diffraction by ordered coaxial nanotubes: reciprocal-lattice and diffraction pattern indexing
The reciprocal lattice of an ordered coaxial nanotube, its relation to nanotube lattice parameters and the diffraction pattern indexing approach are developed on the basis of a quantitative theory of diffraction.

The complete classification of five-dimensional Dirichlet–Voronoi polyhedra of translational lattices
The five-dimensional Dirichlet–Voronoi polyhedra of lattices and their contraction types are classified. Computational enumeration yields 110 244 affine types and 181 394 contraction types.