Molecular dynamics simulation of the growth of Fe films on Al substrate

ZL Luo and HA Yang and S Wang and YZ Tang and Y He and BY Cao, SURFACES AND INTERFACES, 65, 106526 (2025).

DOI: 10.1016/j.surfin.2025.106526

The deposition process of Fe atoms was simulated using molecular dynamics methods to study the growth modes and morphological changes of Fe thin films under different deposition conditions. The results show that an increase in temperature promotes the aggregation and growth of Fe atoms, resulting in larger and higher islands. Fe atoms exhibit both layer-by-layer and island growth modes on smooth surfaces. While on nano-rough surfaces, the presence of Ehrlich-Schwoebel barrier (ESB) drives Fe atoms to adopt an island growth mode directly. Due to the combined action of the ESB and the energy of the incident atom, the surface roughness of the Fe film on the nano-rough substrate increases first and then decreases as the atom energy increases. The incident angle has different effects on the growth morphology of atoms with varying energies. Specifically, the growth morphology of high energy atoms is significantly influenced by the incident angle, while that of low energy atoms is the opposite. This study provides a theoretical analysis for understanding the growth mechanisms of Fe thin films.

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