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Visualization of Electrostatic Dipoles in Molecular Dynamics of Metal Oxides
Dec. 2012 (vol. 18 no. 12)
pp. 2061-2068
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.
Index Terms:
oxygen,alumina,cracks,data visualisation,digital simulation,electronic engineering computing,integrated circuits,molecular dynamics method,electrostatic property,electrostatic dipole visualization,metal oxide,alumina,aluminum oxide,ceramic,microelectronic device,computer simulation,molecular dynamics simulation,material behavior reproduction,induced electric dipole moment visualization,oxygen atom,crack propagation simulation,fractional anisotropy value,glyph representation,mechanical force,Data visualization,Electrostatics,Image color analysis,Anisotropic magnetoresistance,Surface cracks,Computational modeling,Data models,point-based data,Visualization in physical sciences and engineering,glyph-based techniques,time-varying data
S. Grottel, P. Beck, C. Muller, G. Reina, J. Roth, H-R Trebin, T. Ertl, "Visualization of Electrostatic Dipoles in Molecular Dynamics of Metal Oxides," IEEE Transactions on Visualization and Computer Graphics, vol. 18, no. 12, pp. 2061-2068, Dec. 2012, doi:10.1109/TVCG.2012.282
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