Single Adatom Adsorption and Diffusion on Fe Surfaces

作     者：Changqing Wang Dahu Chang Chunjuan Tang Jianfeng Su Yongsheng Zhang Yu Jia 

作者机构：不详 

出 版 物：《Journal of Modern Physics》 (现代物理（英文）)

年 卷 期：2011年第2卷第9期

页      面：1067-1072页

学科分类：07[理学] 0703[理学-化学] 

主　　题：EAM Potential Molecular Dynamics Diffusion Nudged Elastic Band (NEB) Method Iron Adsorption 

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).