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).
Highlights
Understanding the processes of nucleation and growth on a substrate surface is of importance for growing highquality thin film materials
On the Fe (110) surface, adatom simple jump is the main diffusion mechanism with relatively low energy barrier; adatoms exchange with surface atoms play a dominant role in surface diffusion on the Fe (001)
Single Fe adatom adsorption and diffusion properties on Fe (110), Fe (001), and Fe (111) surfaces have been studied by using molecular dynamics simulations
Summary
Understanding the processes of nucleation and growth on a substrate surface is of importance for growing highquality thin film materials. The diffusion energetics and dynamics of atomic adsorbates on a substrate play an important role in crystal growth, thin film formation, reactivity, catalysis and other surface processes. On the atomic scale, investigating the diffusion behaviors of single adatom on the surface, aids our understanding of the mechanism of these surface processes. These issues are of great interest for scientific reasons and technological applications. These problems have been intensively studied experimentally and theoretically. Using First Principles [11], Molecular Dynamics [12,13,14,15]
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