Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (09): 1835-1840.doi: 10.3866/PKU.WHXB20090909

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

ZHAO Jian-Wei, WANG Fen-Ying, JIANG Lu-Yun, YIN Xing, LIU Yun-Hong   

  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:2009-03-30 Revised:2009-06-02 Published:2009-09-03
  • Contact: ZHAO Jian-Wei


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.

Key words: Molecular dynamics, Atomic density distribution, Fourier transformation, Crystal structure, Bicrystal


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