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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



 



Diffuse Single Crystal Scattering corrected for Molecular Formfactor Effects
We show that chemical short range order in two component molecular crystals can be solved directly by separating the influence of the molecular form factor.






Edge 2-transitive trinodal polyhedra and 2-periodic tilings
All trinodal, edge-2-transitive polyhedra and 2-periodic tilings are described.



The Phantom derivative method when a structure model is available: about its theoretical bases
The PhD phasing method has been generalized via the study of joint probability distribution functions involving the prior knowledge of a model electron density map or of a molecular model structure.



A projection-based reformulation of the coincident site lattice Σ for arbitrary bicrystals at finite temperature
A continuous-valued formulation of the coincident site lattice Σ is developed based on the L2 inner product, taking into account temperature and arbitrary lattice rotation. Results are computed for face-centered-cubic tilt bicrystals and shown either to converge to the integer-valued Σ or to diverge to infinity.



Non-crystallographic symmetry of liquid metal, flat crystallographic faults and polymorph transformation of the M7C3 carbide
To achieve a deep consideration and understanding of `in-depth treatments of microstructure - property relationships' the composition of microstructure classification having a mathematical foundation is especially important. Any one of 230 space groups describes a single infinite homogeneous defect-free crystal. That group cannot map the symmetry of microstructure which is determined by size and shape of finite crystal, a fragmentation of this crystal onto blocks, concretion of several crystals, and so on. For that, it is necessary the more general symmetry constructions, in our case these are constructions of projective geometry. In the present paper we made an attempt to formulate the mathematical symmetry (but not speculative) description of transformations of crystals with complex structures.









The phase problem for one-dimensional crystals
The properties of the phase problem for a one-dimensional crystal and implications for imaging single, rod-like molecules are examined.



A theoretical investigation of orientation relationships and transformation strains in steels
A unified approach to derive transformation strains and orientation-relationship models in steels is presented. This unified approach is used to derive the Nishiyama–Wassermann, Kurdjumov–Sachs and other models, and extend them naturally to the situation of a tetragonal α′ phase.



B7 as a supergroup of crystal and quasicrystal symmetries
The practical generation of all Bravais and quasicrystal symmetries from a finite group is described.



Hyperbolic crystallography of two-periodic surfaces and associated structures
The intrinsic, hyperbolic crystallography of the two-periodic, genus-two HCB and SQL surfaces is presented. All discrete groups containing the translations of the Euclidean embeddings of these surfaces are derived and examples of applications are given.



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 serial femtosecond crystallography data processing helps to separate Bragg reflections from the background detector response.