Author(s)

Changqing Wang, Dahu Chang, Chunjuan Tang, Jianfeng Su, Yongsheng Zhang, Yu Jia

.

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, E_a(110) < E_a(001) < E_a(111), diffusion barriers, E_d(110) <E_d(001) <E_d(111). On the Fe (110) surface, adatom simple jump is the 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).

EAM Potential, Molecular Dynamics, Diffusion, Nudged Elastic Band (NEB) Method, Iron, Adsorption

C. Wang, D. Chang, C. Tang, J. Su, Y. Zhang and Y. Jia, "Single Adatom Adsorption and Diffusion on Fe Surfaces," Journal of Modern Physics, Vol. 2 No. 9, 2011, pp. 1067-1072. doi: 10.4236/jmp.2011.29130.