A multi-scale modeling of surface effect via the modified boundary Cauchy-Born model

Khoei, A. R ; Sharif University of Technology | 2012

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  1. Type of Document: Article
  2. DOI: 10.1016/j.msec.2012.05.025
  3. Publisher: Elsevier , 2012
  4. Abstract:
  5. In this paper, a new multi-scale approach is presented based on the modified boundary Cauchy-Born (MBCB) technique to model the surface effects of nano-structures. The salient point of the MBCB model is the definition of radial quadrature used in the surface elements which is an indicator of material behavior. The characteristics of quadrature are derived by interpolating data from atoms laid in a circular support around the quadrature, in a least-square scene. The total-Lagrangian formulation is derived for the equivalent continua by employing the Cauchy-Born hypothesis for calculating the strain energy density function of the continua. The numerical results of the proposed method are compared with direct atomistic and finite element simulation results to indicate that the proposed technique provides promising results for modeling surface effects of nano-structures
  6. Keywords:
  7. Multi-scale model ; Boundary Cauchy-Born ; Cauchy-Born hypothesis ; Circular support ; Finite element simulations ; Least squares ; Material behavior ; Multi-scale approaches ; Multi-scale Modeling ; Multiscale models ; Numerical results ; Salient points ; Strain energy density functions ; Surface effect ; Surface elements ; Computer simulation ; Molecular dynamics ; Nanostructures ; Numerical methods ; Surfaces
  8. Source: Materials Science and Engineering C ; Volume 32, Issue 7 , 2012 , Pages 1993-2000 ; 09284931 (ISSN)
  9. URL: http://www.sciencedirect.com/science/article/pii/S0928493112002457