Three-Dimensional Visualization in Powder Diffraction

作者：Fujio Izumi, Koichi Momma · 发表于：Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena · 年份：2007 · DOI：10.4028/www.scientific.net/ssp.130.15 · 被引用次数：2835 · 研究领域：X-ray Diffraction in Crystallography、Machine Learning in Materials Science、Enzyme Structure and Function

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.