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.
Keywords
VisualizationMaterials scienceNeutron diffractionDiffractionStandardizationNeutronCrystallographyComputer scienceComputer graphics (images)Computational physicsOpticsArtificial intelligencePhysics
Affiliated Institutions
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Publication Info
- Year
- 2007
- Type
- article
- Volume
- 130
- Pages
- 15-20
- Citations
- 2728
- Access
- Closed
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Cite This
Fujio Izumi,
Koichi Momma
(2007).
Three-Dimensional Visualization in Powder Diffraction.
Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena
, 130
, 15-20.
https://doi.org/10.4028/www.scientific.net/ssp.130.15
Identifiers
- DOI
- 10.4028/www.scientific.net/ssp.130.15