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 potentialM.Z. Hossain, J.B. Freund, and H.T. Johnson Nuclear Instruments and Methods in Physics Research Section B 267, 1061 (2009) |