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Titre du document / Document title

Three-dimensional visualization in powder diffraction

Auteur(s) / Author(s)

IZUMI Fujio ; MOMMA Koichi ;

Résumé / Abstract

A multi-purpose pattern-fitting system, RIETAN-2000, has been extensively utilized to contribute to many structural studies. It offers a sophisticated structure-refinement technique of whole-pattern fitting based on the maximum-entropy method (MEM) in combination with a MEM analysis program PRIMA. We have recently completed a successor system, RIETAN-FP, to RIETAN-2000, adding new features such as standardization of crystal-structure data, an extended March-Dollase preferred-orientation function, and automation of imposing restraints on bond lengths and angles. Further, we have been developing a new three-dimensional visualization system, VESTA, using wxWidgets as a C++ application framework. VESTA excels in visualization, rendering, and manipulation of crystal structures and electron/nuclear densities determined by X-ray/ neutron diffraction and electronic-structure calculations. VESTA also enables us to display wave functions and electrostatic potentials calculated with part of these programs.

Revue / Journal Title

Diffusion and defect data. Solid state data. Part B, Solid state phenomena    ISSN  1012-0394 

Source / Source

2007, vol. 130, pp. 15-20 [6 page(s) (article)]

Langue / Language

Anglais

Editeur / Publisher

Trans Tech Publications, Zürich, SUISSE  (1988) (Revue)

Mots-clés d'auteur / Author Keywords

powder diffraction

;

maximum-entropy method

;

three-dimensional graphics

;

electron densities

;

nuclear densities

;

electronic-structure calculations

;

Localisation / Location

INIST-CNRS, Cote INIST : 14414 B, 35400016298938.0030

Nº notice refdoc (ud4) : 18899781



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