Simulation of Surface Diffusion Using Embedded Atom Potentials in FCC Metals

Abstract

The binding energies of gold, silver and copper adatoms and their clusters to each (111) surface have been calculated. The binding energy E_N of an N-adatom cluster can be roughly written as E_N=3NE₁+mE₂, where 3E₁, is the binding energy of a single adatom to the (111) surface and m is the number of bonds within the cluster and E₂ is the binding energy of the bond within the cluster. It was found that E₁=0.95eV, E₂=0.42–0.49eV for gold, E₁=0.62eV, E₂=0.38-0.44eV for silver and E₁=0.81eV, E₂=0.43–0.49eV for copper (by use of a newly determined N-body embedded atom potential). The activation energies of motion of these adatom clusters on each (111) surfaces have been calculated by use of a newly determined N-body embedded atom potential and molecular dynamics method.