Single Adatom Adsorption and Diffusion on Fe Surfaces

Abstract

Using Embedded-atom-method (EAM) potential, we have performed in detail molecular dynamics studies on a Fe adatom adsorption and diffusion dynamics on three low miller index surfaces, Fe (110), Fe (001), and Fe (111). Our results present that adatom adsorption energies and diffusion barriers on these surfaces have similar monotonic trend: adsorption energies, Ea(110) < Ea(001) < Ea(111) , diffusion barriers, Ed(110) < Ed(001) < Ed(111). On the Fe (110) surface, adatom simple jump isthe main diffusion mechanism with relatively low energy barrier; nevertheless, adatoms exchange with surface atoms play a dominant role in surface diffusion on the Fe (001).