Sputtering of Fe(1 0 0) due to low-energy ion bombardments: Molecular dynamics simulation

Molecular dynamics simulations were carried out to investigate the sputtering of Fe(1 0 0) due to low-energy (⩽10 keV) Ar ion bombardments. Bohr potentials fitted to the results of ab initio calculations for diatomic pairs (Ar–Fe, Fe–Fe) were used as the repulsive screened Coulombic potentials in sputtering simulations. The sputter yields predicted by molecular dynamics were in good accordance with the available experimental data. The threshold energy for sputtering, distributions of kinetic energies of sputtered atoms and their depth of origins could also be obtained.