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Citation: ZHAO Jian-Wei, WANG Fen-Ying, JIANG Lu-Yun, YIN Xing, LIU Yun-Hong. Breaking Behavior of a Bicrystal Copper Nanowire Studied Using a Fourier Transformation Method[J]. Acta Physico-Chimica Sinica, ;2009, 25(09): 1835-1840. doi: 10.3866/PKU.WHXB20090909 shu

Breaking Behavior of a Bicrystal Copper Nanowire Studied Using a Fourier Transformation Method

1.
Key Laboratory of Analytical Chemistry for Life Science, Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, P. R. China

Received Date: 30 March 2009
Available Online: 13 July 2009

Ultra-large scale molecular dynamics simulations were used to investigate the breaking behavior of a [111]||[110] bicrystal copper nanowire. From the periodicity of the copper crystal structure, we developed a discrete Fourier transformation technique to analyze the periodic structure of the crystal system. In particular, the atomic density distribution along the long axis of the nanowire was transformed into a amplitude-frequency relation or into a
normalized atomic density distribution. These two treatments enable us to further study the crystal grain orientation and the crystal structure at different stretching moments of the nanowire. The amplitude-frequency analysis provided information about the large-scale crystallographic features while local characteristics were determined by the normalized atomic density distribution. From analyses of the simulation data, we found that the [111]||[110] bicrystal copper nanowire showed an amalgamation of the grain boundary and a rotation of the crystal grains during stretching and this led to a rupture in the [111] crystal grain. After breaking, the nanowire underwent a newrecrystallization process as determined by amplitude-frequency analysis and normalized atomic density distribution. The Fourier transformation technique proposed in this work provides a powerful tool for theoretical investigations of nanomaterials.
- Molecular dynamics,
- Atomic density distribution,
- Fourier transformation,
- Crystal structure,
- Bicrystal
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