Paper Title:
Three-Dimensional Visualization in Powder Diffraction
  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.

  Info
Periodical
Solid State Phenomena (Volume 130)
Edited by
Danuta Stróż & Małgorzata Karolus
Pages
15-20
DOI
10.4028/www.scientific.net/SSP.130.15
Citation
F. Izumi, K. Momma, "Three-Dimensional Visualization in Powder Diffraction", Solid State Phenomena, Vol. 130, pp. 15-20, 2007
Online since
December 2007
Export
Price
$32.00
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