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Structural stabilities and diffusion of small Fe clusters on Fe (1 1 0) surface: A molecular dynamics study |
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| Authors: | Changqing Wang Yongsheng ZhangYu Jia |
| Affiliation: | a Department of Civil Engineering, Luoyang Institute of Science and Technology, Luoyang 471023, China b Department of Mathematics and Physics, Luoyang Institute of Science and Technology, Luoyang 471023, China c School of Physics and Engineering, Key Laboratory of Material Physics of Ministry of Education, Zhengzhou University, Zhengzhou 450052, China |
| Abstract: | Using Embedded-atom-method (EAM) potential of iron, structural stabilities of small Fe clusters on a Fe (1 1 0) surface have been investigated by molecular dynamics studies. It is presented that a tetramer and heptamer clusters are more stable than other sizes. These two clusters have high transition energies. They can be a critical nucleus at low and high temperature, respectively. A dimer diffuses more easily with lower energy barrier than single adatom. The trimer's rotation and dimer shearing mechanisms have been investigated in this paper. |
| Keywords: | EAM potential Molecular dynamics Diffusion Iron Cluster Adsorption |
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