The visualization of scientific data is, nowadays, of extreme importance. Phase transitions, the topology of a crystallographic system, the electron density distribution inside a lattice or the changes in crystal structure during phase transitions cannot be fully investigated without the help of proper visualization. The program CURVIS (downloadable free of charge upon request) was developed as a tool for investigating crystal structures and occurring transitions. In this tool, some features are implemented to analyse, display and manage the three-dimensional structure of crystals and single molecules. More importantly, CURVIS can generate and handle hyperbolic surfaces in three dimensions, and provide specific routines to perform calculations of curvature and energy of such surfaces. The most important features are (i) file format conversion (with assignment of the atom types and atomic charges), (ii) surface calculation and (iii) curvature and surface-energy analysis.

CURVIS: a program to study and analyze crystallographic structures and phase transitions

PIOTTO PIOTTO, Stefano;
2005

Abstract

The visualization of scientific data is, nowadays, of extreme importance. Phase transitions, the topology of a crystallographic system, the electron density distribution inside a lattice or the changes in crystal structure during phase transitions cannot be fully investigated without the help of proper visualization. The program CURVIS (downloadable free of charge upon request) was developed as a tool for investigating crystal structures and occurring transitions. In this tool, some features are implemented to analyse, display and manage the three-dimensional structure of crystals and single molecules. More importantly, CURVIS can generate and handle hyperbolic surfaces in three dimensions, and provide specific routines to perform calculations of curvature and energy of such surfaces. The most important features are (i) file format conversion (with assignment of the atom types and atomic charges), (ii) surface calculation and (iii) curvature and surface-energy analysis.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11386/1128955
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