Visualization of Electrostatic Dipoles in Molecular Dynamics of Metal Oxides
Metal oxides are important for many technical applications. For example alumina (aluminum oxide) is the most commonly-used ceramic in microelectronic devices thanks to its excellent properties. Experimental studies of these materials are increasingly supplemented with computer simulations. Molecular...
| Veröffentlicht in: | IEEE transactions on visualization and computer graphics. - 1996. - 18(2012), 12 vom: 10. Dez., Seite 2061-8 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2012
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| Zugriff auf das übergeordnete Werk: | IEEE transactions on visualization and computer graphics |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't |
| Zusammenfassung: | Metal oxides are important for many technical applications. For example alumina (aluminum oxide) is the most commonly-used ceramic in microelectronic devices thanks to its excellent properties. Experimental studies of these materials are increasingly supplemented with computer simulations. Molecular dynamics (MD) simulations can reproduce the material behavior very well and are now reaching time scales relevant for interesting processes like crack propagation. In this work we focus on the visualization of induced electric dipole moments on oxygen atoms in crack propagation simulations. The straightforward visualization using glyphs for the individual atoms, simple shapes like spheres or arrows, is insufficient for providing information about the data set as a whole. As our contribution we show for the first time that fractional anisotropy values computed from the local neighborhood of individual atoms of MD simulation data depict important information about relevant properties of the field of induced electric dipole moments. Iso surfaces in the field of fractional anisotropy as well as adjustments of the glyph representation allow the user to identify regions of correlated orientation. We present novel and relevant findings for the application domain resulting from these visualizations, like the influence of mechanical forces on the electrostatic properties |
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| Beschreibung: | Date Completed 01.12.2015 Date Revised 11.09.2015 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1941-0506 |
| DOI: | 10.1109/TVCG.2012.282 |