In the molecular dynamics technique (see below), the forces on each atom are derived from an interatomic classical or quantum potential model. The position and the velocity of each atom are then calculated from the Newton equation of motion, evaluated at each time step. A molecular dynamic study of a single carbon atom radiation damage in diamond was performed by W. Wu and S. Fahy , using the Tersoff potential . They restricted their investigation on the damage threshold energy necessary to displace a single atom from its lattice site. Although only atomic displacement along axis of high symmetry (<100>, <110>, and <1111> axis) were investigated in this work, the threshold energy calculated may provide fruitful information on the probability for an atom to be disrupted from its lattice site, and therefore, enables an estimation of the density of defects ceated. R. Smith  simulated the bombardment of diamond with the same computational method limiting his analysis to the ejection mechanisms (carbon self-sputtering). H. P. Kaukonen et al  investigated the growth of diamond-like films by the deposition of energetic carbon atoms on a low temperature diamond substrate, using the molecular dynamics technique applied to the Tersoff potential .
In B. A. Pailthorpe work , the main goal was to study the behavior of the (111) surface during the collision of 1-100 eV carbon atoms, at low temperature. Molecular dynamics simulations were carried out, using a Stillinger-Weber potential  parameterized to sp3 bonding configurations only. S. Uhlmann etal  performed similar calculations, but used a density functional based tight-binding approach. The two last works focus more directly on surface and near-surface phenomena, with a very small number of defects involved.
During the MSc research of D. Saada , the formation of point defects in diamond under ion-impact and the relaxation of the disrupted crystal were studied by molecular dynamics simulations, with the Tersoff potential . The <100>split-interstitial, which has a bonding configuration similar to graphite, was found to be the most stable defect, with a formation energy of 16.5 eV (section 6.2 in ref. ). The displacement energy for Frenkel pair creation, Ed, was found to be 52 eV (section 6.3 in ref. ), in agreement with experiment . The structure of the disrupted diamond lattice was also studied (section 6.4 in ref. ). The damaged diamond for this study was created by knocking a bulk atom from its site with an initial kinetic energy EK>Ed, at 0 K. The defects created were therefore rapidly frozen in, the annealing effects being minimized by the low temperature process. It was found that the <100> split interstitial defect is consistently formed for a wide range of initial kinetic energies. Moreover, regions rich in sp2-like (graphitic) bonds were identified in the vicinity of the defect. However, till now, no theoretical study was undertaken to investigate the effects of ion implantation in diamond, that should account for crystal reconstruction induced by dynamic annealing, as done in silicon, for instance [6,7,8,9,10].