Three-Dimensional Visualization in Powder Diffraction |
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| Journal | Solid State Phenomena (Volume 130) |
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| Volume | APPLIED CRYSTALLOGRAPHY XX |
| Edited by | Danuta Stróż & Małgorzata Karolus |
| Pages | 15-20 |
| DOI | 10.4028/www.scientific.net/SSP.130.15 |
| Citation | Fujio Izumi et al., 2007, Solid State Phenomena, 130, 15 |
| Online since | December, 2007 |
| Authors | Fujio Izumi, Koichi Momma |
| Keywords | Electron Density, Electronic Structure Calculation, Maximum-Entropy Method, Nuclear Density, Powder Diffraction, Three-Dimensional Graphics |
| 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. |
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