Surface morphology and carbon structure effects on sputtering: Bridging scales between molecular dynamics simulations and experiments

Experiments report large scatter in the sputtering yield of carbon materials under the bombardment of low-energy noble gas ions. Here, we conduct scale-bridging molecular dynamics (MD) simulations on the xenon bombardment of carbon substrates across ion energies of 75 eV to 2 keV, and at ion incidence angles of 0°–75°, to resolve uncertainties in the sputtering data. Results show rapid amorphization of the carbon subsurface with ion bombardment, but the structural characteristics (sp/sp2/sp3 bond proportion, atomic density) eventually plateau once steady-state sputtering is achieved. In addition, we obtain virtually indistinguishable “steady-state” amorphous structures across the range of ion energies and ion incidence angles, as well as for several different carbon structures, which suggests that the steady-state sputtering yield data is independent of the initial carbon structure and prior sputtering history. By accounting for changes in the local incidence angle, surface shielding, and redeposition of the sputterants associated with surface morphology effects, we demonstrate that the sputtering predictions from MD are in perfect agreement with prior experiments across the range of ion energies and incidence angles. Using a Bayesian approach based on the MD data, we calibrate the parameters of a semi-empirical sputtering model for different surface morphologies.