Rapid Bravais-lattice determination algorithm for lattice parameters containing large observation errors

A new error-stable Bravais-lattice determination algorithm is proposed and compared with the method of Andrews & Bernstein.

Application of clustering techniques to electron-diffraction data: determination of unit-cell parameters

This article describes and demonstrates the use of clustering methods to determine the unit-cell parameters for three-dimensional single-crystal electron-diffraction data which are noisy and often limited. The approach is general and can also be applied to single-crystal X-ray data.

Short-range order in multicomponent materials

The generalized multicomponent short-range order parameter was adapted for atom-probe tomography (APT), to model, measure and simulate the short-range order in multicomponent material systems. The results were utilized in Monte Carlo simulations to replicate the corresponding complete and lattice-based data sets, free of the experimental limitations of APT data.

Computation of fluctuation scattering profiles via three-dimensional Zernike polynomials

An algorithm is presented for calculating the fast fluctuation scattering parameter via the three-dimensional Zernike polynomial expansion method.

Experimental dynamic electron densities of multipole models at different temperatures

The dynamic electron densities of multipole models and independent atom models are computed by inverse Fourier transform of accurately computed structure factors of α-glycine and D,L-serine at different temperatures. A topological analysis of the dynamic electron densities provides a quantitative measure for the effects of zero-point vibrations and temperature on electron densities.

Rod groups and their settings as special geometric realisations of line groups

The explicit correspondence between rod groups and relevant geometric realisations of the corresponding line groups is established to lay a bridge between crystallography and the theory of stereoregular polymers.

Radial integrals for the magnetic form factor of the 5d electrons of rare earth elements

The radial integrals 〈j_L〉, where L = 0, 2, 4, for several electronic configurations of the 5d electrons of rare earth elements are calculated. Gaussian analytical expressions with four exponential terms are fitted to the resultant values and the coefficients of the expressions are tabulated.

Tilting structures in spinels

The possible distortions in the spinel structure resulting from rotation of the tetrahedra and octahedra are investigated by a group-theoretical method. The possibility of the existence of 28 phases of rotation of the tetrahedra and five phases of rotation of the octahedra is shown.

Twenty-Second General Assembly and International Congress of Crystallography, Madrid, Spain, 22–30 August 2011

Introduction to the Theory of Thermal Neutron Scattering