Surface modification of structural and functional materials under bombardment by energetic ions is observed under different conditions and can be either an unavoidable effect of the irradiation or an intentional modification to enhance materials properties. Understanding the basic mechanisms is necessary for predicting property changes. The mechanisms activated during ion irradiation are of atomic scale and atomic scale modeling is the most suitable tool to study these processes. In this paper, we present results of an extensive simulation program aimed at developing an understanding of primary surface damage in iron induced by energetic particles. We simulated 25 keV self-ion bombardment of Fe thin films with (1 0 0) and (1 1 0) surfaces at room temperature. A large number of simulations, ∼400, were carried out allow a statistically significant treatment of the results. The particular mechanism of surface damage depends on how the destructive supersonic shock wave generated by the displacement cascade interacts with the free surface. Three scenarios were primarily observed, with the limiting cases being damage created far below the surface with little or no impact on the surface itself, and extensive direct surface damage on the timescale of a few picoseconds. In some cases, formation of large 〈1 0 0〉 vacancy loops beneath the free surface was observed, which may explain some earlier experimental observations.
Osetsky, Y. N., Calder, A. F., & Stoller, R. E. (2015). How do energetic ions damage metallic surfaces? Current Opinion in Solid State and Materials Science, 19(5), 277–286. https://doi.org/10.1016/j.cossms.2014.12.001