Diffusion of the vacancy defect leading to the formation of multi-shell structures in the nanowire and nanobridge

WJ Lee and CW Pao and YT Wang and WS Su and JG Chang, JOURNAL OF APPLIED PHYSICS, 112, 114301 (2012).

DOI: 10.1063/1.4766406

Accelerated molecular dynamics has been employed to study the phase transformation of the Au nanobridge and freestanding nanowire from a face center cubic structure with 15 atoms in the cross section to a helical multi-shell structure at room temperature. The translation of vacancy defect displays an important role to cause the transformation of the nanowire and nanobridge. Due to the difference in boundary conditions, the different defect dynamics are observed for nanobridge and nanowire. The fact leads the formation of 11-4 and 12-4 structures in the nanobridge and nanowire, respectively. The 11-4 nanowire has been verified to be a metastable structure, which prefers becoming a 12-4 structure if the defect exists. In addition, the atomic arrangements of 11-4 and 12-4 structures were analyzed by the angular correlation function, and were found to possess a specific coordinated relationship between their inner and outer shells. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4766406

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