Surface modification of structural and functional materials has been observed following bombardment by energetic ions.

The results can be either an unavoidable effect of the irradiation or exploited to intentionally modify surfaces to enhance material properties.

The mechanisms involved are of atomic scale and atomic scale modeling is the most suitable tool to study these processes.

An extensive investigation of surface damage production was carried out in alpha-Iron using molecular dynamics.

The particular mechanism of damage is determined by how a destructive supersonic shock wave generated by the displacement cascade interacts with the free surface creating from 30 Frenkel pairs in bulk cascades to >3500 vacancies, interstitials, adatoms and sputtered atoms in surface cascades.

Three primarily and a number of intermediate scenarios were observed and described.