A molecular dynamics simulation of self-diffusion on Fe surfaces

Wang CQ; Qin Z; Zhang YS; Sun Q; Jia Y

Applied Surface Science, Vol.258, No.10, 4294-4300, 2012

DOI10.1016/j.apsusc.2011.12.084 Export Citation

A molecular dynamics simulation of self-diffusion on Fe surfaces

Using embedded-atom-method (EAM) potential, an adatom and a vacancy diffusion processes have been simulated in detail by molecular dynamics on three Fe surfaces, Fe ( 1 1 0), Fe ( 1 0 0), and Fe ( 1 1 1). Our results reveal that adatom adsorption energies and diffusion migration energies on these surfaces have similar monotonic trend to the relative layer spacing relaxation, R-(110)

Keywords:EAM potential;Molecular dynamics;Diffusion;Nudged elastic band (NEB) method;Iron;Adsorption;Vacancy