The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section A: Foundations and Advances.
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.
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 the size and shape of a 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.
Monte Carlo simulation of an anharmonic Debye–Waller factor to the T4 order
A Taylor expansion of an anharmonic Debye–Waller factor with respect to temperature was calculated up to the fourth order with a Monte Carlo simulation, where the lattice was face-centred and the atomic interaction was described by the Lennard–Jones potential.