RESULTS OF THE FIRST STAGE OF CALCULATIONS

A single irradiated atom leads to a split interstitial defect.
 We discovered this defect in the computer sample
with visualization techniques  we highlighted the expected bond angles
and it just jumped out of the 5120 atom sample.
Previous ab initio studies had shown this to be the most stable
defect, noone knew how it developed.
 Using colorcoding to highlight the threefold coordinated atoms,
we found substantial relaxation into these atoms near the place where one
atom was displaced. The extent of this was a surprise.
 More bombarding atoms make a mess, but on subsequent annealing
(heating and slow cooling) small regions of graphitic planes develop.
These will percolate when of sufficient density.
 The big question with this type of calculation is whether the classical
potentials are adequate to model transformations between sp2 and sp3 bonded
carbon: we made special tests of this and reproduced ab initio
calculations of the process of graphitization of Diamond.