Size and temperature effects on the fracture mechanisms of silicon nanowires: Molecular dynamics simulations

Keonwook Kang, Wei Cai

Research output: Contribution to journalArticlepeer-review

101 Citations (Scopus)

Abstract

We present molecular dynamics simulations of [110]-oriented Si nanowires (NWs) under a constant strain rate in tension until failure, using the modified embedded-atom-method (MEAM) potential. The fracture behavior of the NWs depends on both temperature and NW diameter. For NWs of diameter larger than 4 nm, cleavage fracture on the transverse (110) plane are predominantly observed at temperatures below 1000 K. At higher temperatures, the same NWs shear extensively on inclined {111} planes prior to fracture, analogous to the brittle-to-ductile transition (BDT) in bulk Si. Surprisingly, NWs with diameter less than 4 nm fail by shear regardless of temperature. Detailed analysis reveals that cleavage fracture is initiated by the nucleation of a crack, while shear failure is initiated by the nucleation of a dislocation, both from the surface. While dislocation mobility is believed to be the controlling factor of BDT in bulk Si, our analysis showed that the change of failure mechanism in Si NWs with decreasing diameters is nucleation controlled. Our results are compared with a recent in situ tensile experiment of Si NWs showing ductile failure at room temperature.

Original languageEnglish
Pages (from-to)1387-1401
Number of pages15
JournalInternational Journal of Plasticity
Volume26
Issue number9
DOIs
Publication statusPublished - 2010 Sep

Bibliographical note

Funding Information:
We appreciate the kind help from Dr. G. Wagner for implementing the MEAM potential model in LAMMPS and allowing us to use it. We thank Prof. W.D. Nix, Prof. A.S. Argon and Prof. J.K. Hsia for helpful discussions. We also appreciate Prof. G.A. Galli and Dr. T. Vo for providing the atomistic coordinates of Si NW in their ab initio calculation for comparison. This work is supported by the NSF/CMMI Nano-Bio-Materials program Grant CMS-0556032 .

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

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