An investigation was made of atomic re-location processes at 0K; as initiated by an internal 100eV Si recoil. Molecular dynamics methods were used which were based upon a Tersoff potential for Si. A fitting procedure was used to generate a potential that was valid over the entire energy range of interest. The contributions which the collisional, spontaneous relaxation and thermalization stages made to the atomic relocation process were examined. A threshold distance for the definition of re-located atoms was identified. This separated the atomic displacements into stable and unstable (or transient) types. The atomic mixing process was quantified in terms of the first and second spatial moments over the re-location cross-section. These moments depended upon the criterion that was used to define a re-located Si atom. Short-range thermal-like atomic displacements, which appeared during the thermalization stage, dominated the values of the spatial moments. However, the moments of the re-location cross-section which were calculated by considering only the stable displacements were generated mainly by collisional atomic re-locations.

V.Konoplev, A.Gras-Marti: Philosophical Magazine A, 1995, 71[6], 1265-79