Single Adatom Adsorption and Diffusion on Fe Surfaces

• 作者: Changqing Wang Chunjuan Tang Dahu Chang Jianfeng Su Yongsheng Zhang Yu Jia
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: EAM Potential Molecular Dynamics DIFFUSION Nudged ELASTIC BAND (NEB) Method Iron Adsorption
• 年，卷（期）: 2011,（9）
• 页码范围: 1067-1072
• 页数: 6页
• 分类号: O6

摘要

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).