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H. C. Andersen, “Molecular Dynamics Simulations at Constant Pressure and/or Temperature,” Journal of Chemical Physics, Vol. 72, No. 4, 1980, pp. 2384-2393. doi:10.1063/1.439486

has been cited by the following article:

• TITLE: Single Adatom Adsorption and Diffusion on Fe Surfaces

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

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

  JOURNAL NAME: Journal of Modern Physics, Vol.2 No.9, September 19, 2011

  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 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).