Abstract:
Metal oxides are important for many technical applications. For example
alumina (aluminum oxide) is the most commonlyused 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.