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Interatomic potential

Unlike the widely used universal repulsive potentials such as the Moliere or ZBL parameterizations, this new potential, referred to as DFT-ArSi, is developed via localized basis density functional theory. This result can lead to a much clearer understanding of atom pair specific interatomic interactions that h as important implications on simulations results.Usually, in developing repulsive interatomic potentials for any pair of atoms, only two-body interactions are included, even though the incident atom interacts with a surface comprising more than one atom. Including the interactions between the incident atom and the crystalline Si(001) surface interatimic potential for Ar-Si interaction is developed. The model can be used for deriving potentials for any other atom pairs.

Further reading   Improved calculation of Si sputter yield via first principles derived interatomic potential
                            M.Z. Hossain, J.B. Freund, and H.T. Johnson
Nuclear Instruments and Methods in Physics Research Section B 267, 1061 (2009)