AViz EXAMPLE + Tricks for viewing three dimensional phenomena ctd

  1. To explore this further we (Saada, Adler and Kalish) irradiated diamond samples with a single atom, and found that a single irradiated atom leads to a split interstitial defect. Previous ab initio studies had shown this to be the most stable defect, no-one knew how it developed.

  2. We identified this defect in the computer sample with visualization techniques.

  3. Specifically we highlighted the expected bond angles of different defects and a split interstitial just jumped out of the 5120 atom sample. (This was originally done with our older code, where each attempt to adjust the visualization required recompilation, in AViz all these enhancements can be entered interactively thru the interface.)

  4. Using colorcoding to highlight the three-fold coordinated atoms, we found substantial relaxation into these atoms near the place where one atom was displaced. The extent of this was a surprise.

  5. I show here an animation of the irradiation process, made with AViz. Note how the color coding draws attention to the area where the action is.

  6. View MPG or Animated GIF