journal menuforthcoming articles
The following articles are a selection of those recently accepted for publication in Journal of Applied Crystallography.
See also Forthcoming articles in all IUCr journals.
research papersPhase contrast neutron imaging compared to wave propagation- and McStas simulations
The article discusses the phase contrast effect and compare two simulation methods based on different theoretical frameworks. It demonstrates the ability to reproduce the phase effect in experimental data, using a well-known simulation framework McStas.
computer programsiModel: An Interactive 3D Crystal Structure Visualization Program
iModel is an innovative 3D crystal structure visualization program that allows users to manipulate and customize models. Developed using NI LabVIEW and Python, it offers a powerful tool for crystal structure visualization.
research papersCoupling between cation and anion disorder in β-K2Ca3(CO3)4
This report describes an `order–disorder' transition in the recently discovered K2Ca3(CO3)4 material and the disordered β modification with an unusual K–Ca isomorphism in cation sites. The appearance of mixed K/Ca sites, in turn, causes strong orientational disorder of anions and the emergence of an inversion center (the ordered α modification is non-centrosymmetric).
computer programsMultifitting 2: software for reflectometric, off-specular and grazing-incidence small-angle scattering analysis of multilayer nanofilms
A computer program called Multifitting, which was developed to model the optical properties of multilayer films over a wide range of wavelengths, is described here. The key features of Multifitting are the ability to work simultaneously with an arbitrary number of reflectometric and scatterometric experimental curves, and an ergonomic graphical user interface that is designed for intensive daily use in the characterization of thin films.
research papersStructural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation
The possible energies of different active adsorption sites of nanostructured Mo-doped symmetric reduced graphene (rG), Mo-decorated graphene, asymmetric reduced graphene and reduced graphene oxide (rGO) have been calculated using density functional theory (DFT). Covalent interactions between Mo and rG/rGO structures result in adsorption bonding, enhancing electrical conductivity and making them ideal for eliminating pollutants.
