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Strength and crack properties of nanoscale materials by ab initio molecular dynamics and temperature lattice Green’s function methods

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Abstract

The crack nucleation and propagation processes in nanoscale materials are studied using the ab initio constraint molecular dynamics method and the lattice Green’s function method. We investigate the strength and fracture behaviors of carbon related nanoscale materials, especially the graphen sheets in comparison with those of carbon nanotubes. The linear elastic parameters, non-linear elastic instabilities, thermal lattice expansion and fracture behaviors are studied in detail. We will show that the thermodynamic and strength properties of the nanoscale materials exhibit characteristic features and they are different from those of the corresponding bulk materials.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, Tokyo Institute of Technology, Nagatsuta, Midori-ku, Yokohama, 226-8503, Japan

    K. Masuda-Jindo

  2. Hanoi National Pedagogic University, km8 Hanoi-Sontay Highway, Hanoi, Vietnam

    Vu Van Hung

  3. Department of Physics and Astronomy, University of Kentucky, Lexington, Kentucky, 40506, USA

    M. Menon

Authors
  1. K. Masuda-Jindo
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  2. Vu Van Hung
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  3. M. Menon
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Correspondence to K. Masuda-Jindo.

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Masuda-Jindo, K., Van Hung, V. & Menon, M. Strength and crack properties of nanoscale materials by ab initio molecular dynamics and temperature lattice Green’s function methods. Int J Fract 139, 437–454 (2006). https://doi.org/10.1007/s10704-006-0022-6

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  • DOI: https://doi.org/10.1007/s10704-006-0022-6

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