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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



 



Dynamic Quantum Crystallography: Lattice dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol
The performance of a lattice-dynamical model refined against elastic Bragg scattering data is tested on L-alanine, naphthalene and xylitol.



Asymmetry in Serial Femtosecond Crystallography Data
Distribution analysis of intensity observations in SFX data processing helps to separate Bragg reflection from the background detector response.



Computer simulations of X-ray six-beam diffraction in a perfect silicon crystal. II
Computer simulations of six-beam (000, 220, 242, 044, −224, −202) X-ray diffraction in a perfect silicon crystal of large thickness are performed. Both the plane-wave angular dependence and the six-beam section topographs are investigated.



A general algorithm for generating isotropy subgroups in superspace
Irreducible representations can now be used to derive the isotropy subgroups at irrational wavevectors, making it relatively easy to explore the (3 + d)-dimensional superspace-group symmetries that arise from incommensurate modulations of a parent crystal structure. A general algorithm capable of arbitrary superpositions of multiple incommensurate and commensurate order parameters is presented.



Ordering of convex polyhedra and the Fedorov algorithm
The relation between the Fedorov algorithm to generate the whole combinatorial variety of convex polyhedra and the ordering of convex n-acra is found. A method to weakly order the convex n-acra by the maximum extra valencies of their vertices is suggested.



MPF, a multipurpose figure of merit for phasing procedures
A new figure of merit MPF has been devised which may be usefully applied in different contexts of a phasing procedure.



Lattice reduction using a Euclidean algorithm
The reduction of a crystal lattice is considered. The reduction associated with the existence of a commensurate translation that leaves the crystal invariant is addressed, and a practical scheme for it is provided.



How many photons are needed to reconstruct random objects in coherent X-ray diffractive imaging?
The critical photon fluence for reconstructing objects from noisy diffraction patterns is computed by a maximum-likelihood estimator, for the optical near- and far-field regimes, of random binary bitmap images as a function of contrast value.






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



Constraint-induced direct phasing method
A constraint-induced direct phasing method has been developed to improve structure-solution determination for low-resolution X-ray powder diffraction data.



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.



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.