Foundations of Crystallography

 

Acta Cryst. (2012). A68, 525-535  [ doi:10.1107/S0108767312024579 ]

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

R. Oishi-Tomiyasu

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

Online 20 July 2012

 

Acta Cryst. (2012). A68, 536-546  [ doi:10.1107/S0108767312026438 ]

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

S. Schlitt, T. E. Gorelik, A. A. Stewart, E. Schömer, T. Raasch and U. Kolb

Synopsis: 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.

Online 20 July 2012

 

Acta Cryst. (2012). A68, 547-560  [ doi:10.1107/S0108767312025706 ]

Short-range order in multicomponent materials

A. V. Ceguerra, M. P. Moody, R. C. Powles, T. C. Petersen, R. K. W. Marceau and S. P. Ringer

Synopsis: 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.

Online 20 July 2012

 

Acta Cryst. (2012). A68, 561-567  [ doi:10.1107/S0108767312029637 ]

Computation of fluctuation scattering profiles via three-dimensional Zernike polynomials

H. Liu, B. K. Poon, A. J. E. M. Janssen and P. H. Zwart

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

Online 15 August 2012

 

Acta Cryst. (2012). A68, 568-581  [ doi:10.1107/S0108767312029005 ]

Experimental dynamic electron densities of multipole models at different temperatures

S. Mondal, S. J. Prathapa and S. van Smaalen

Synopsis: The dynamic electron densities of multipole models and independent atom models are computed by inverse Fourier transform of accurately computed structure factors of -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.

Online 2 August 2012

 

Acta Cryst. (2012). A68, 582-588  [ doi:10.1107/S0108767312026670 ]

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

R. A. Evarestov and A. I. Panin

Synopsis: 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.

Online 20 July 2012

 

Acta Cryst. (2012). A68, 589-594  [ doi:10.1107/S0108767312027614 ]

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

K. Kobayashi, T. Nagao and M. Ito

Synopsis: 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.

Online 26 July 2012

 

Acta Cryst. (2012). A68, 595-606  [ doi:10.1107/S0108767312028991 ]

Tilting structures in spinels

V. M. Talanov and V. B. Shirokov

Synopsis: 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.

Online 15 August 2012

 

Acta Cryst. (2012). A68, 607-664  [ doi:10.1107/S010876731200414X ]

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

Online 26 July 2012

 

Acta Cryst. (2012). A68, 665  [ doi:10.1107/S0108767312031406 ]

Introduction to the Theory of Thermal Neutron Scattering

Online 15 August 2012