Atomic scale calculation of surface binding energies of pure metals and their alloys

摘要

Surface binding energy (U_s) is a key parameter of any sputtering models as well as computer simulation codes (like TRIM or MARLOWE) which are based on the binary collision approximation (BCA). Nowadays nothing is known about U_s values for compound materials and for materials with impurities too. We used atomic scale modeling in frame of classical molecular dynamics (MD) method in order to calculate the surface binding energy values in pure metals, their alloys and for an impurity atom in metallic matrix. Many-body potential based on the second moment approximation of the tight binding model is incorporated into MD code and it allows us to reach realistic values of surface binding energy. Using calculated values of microscopic energetic parameters in BCA models, we can provide consistency between BCA and MD in modeling of linear sputtering phenomena.