Diffusion of Al dimers on the surface of Mg clusters

Xiongying Dai (), Jianyu Yang, Wangyu Hu and Yanhui Liu
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Xiongying Dai: College of Science, Hunan Institute of Engineering
Jianyu Yang: College of Science, Hunan Institute of Engineering
Wangyu Hu: College of Materials Science and Engineering, Hunan University
Yanhui Liu: College of Science, Hunan Institute of Engineering

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 6, 1-5

Abstract: Abstract The surface diffusion of Al dimmers on Mg clusters with hexahedral structure was studied using the combination of quenched molecular dynamics and the embedded atom method. The system energy barriers of typical minimum energy diffusion paths for Al dimers on the Mg clusters were calculated using the Nudged Elastic Band method. In our study range (153–4061 atoms), the binding energies on the (0001) facets and the (1 $$\hbox{$\overline 1 $}$$ 1 01) facets differed, the binding energy on the former was lower than that on the latter. Moreover, cluster size only slightly influenced the binding energy values. Two possible diffusion paths were studied. Results showed that the diffusion of the dimer on the (0001) facet easily occurred at low temperatures. Furthermore, the interaction between the two atoms of the dimer facilitated the dimer crossing of the step edge between the (1 $$\hbox{$\overline 1 $}$$ 1 01) facets by hopping mechanism.

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-80028-5

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