Theoretical studies of surface diffusion: Self-diffusion in the fcc (111) system

Abstract

Surface self-diffusion constants for the fcc (111) Lennard–Jones system were calculated using classical molecular dynamics methods over the reduced temperature range 0.11<kBT<0.22. In this range the diffusion constant exhibited Arrhenius behavior with pre-exponential factor and activation energy given by D0(m/εσ2)0.5 = 0.359 and Ea/ε = 0.398, respectively. These results are compared with available experimental data for rhodium.