Multi-scale modeling of surface effects in nano-materials with temperature-related Cauchy-Born hypothesis via the modified boundary cauchy-born model

Khoei, A. R ; Sharif University of Technology

804 Viewed
  1. Type of Document: Article
  2. DOI: 10.1002/nme.4579
  3. Abstract:
  4. In nano-structures, the influence of surface effects on the properties of material is highly important because the ratio of surface to volume at the nano-scale level is much higher than that of the macro-scale level. In this paper, a novel temperature-dependent multi-scale model is presented based on the modified boundary Cauchy-Born (MBCB) technique to model the surface, edge, and corner effects in nano-scale materials. The Lagrangian finite element formulation is incorporated into the heat transfer analysis to develop the thermo-mechanical finite element model. The temperature-related Cauchy-Born hypothesis is implemented by using the Helmholtz free energy to evaluate the temperature effect in the atomistic level. The thermo-mechanical multi-scale model is applied to determine the temperature related characteristics at the nano-scale level. The first and second derivatives of free energy density are computed using the first Piola-Kirchhoff stress and tangential stiffness tensor at the macro-scale level. The concept of MBCB is introduced to capture the surface, edge, and corner effects. The salient point of MBCB model is the definition of radial quadrature used at the surface, edge, and corner elements as an indicator of material behavior. The characteristics of quadrature are derived by interpolating the data from the atomic level laid in a circular support around the quadrature in a least-square approach. Finally, numerical examples are modeled using the proposed computational algorithm, and the results are compared with the fully atomistic model to illustrate the performance of MBCB multi-scale model in the thermo-mechanical analysis of metallic nano-scale devices
  5. Keywords:
  6. Molecular dynamics ; Multi-scale model ; Nose-hoover thermostat ; Surface effects ; Temperature-related Cauchy-Born ; Thermo-mechanical analysis ; Computational algorithm ; Finite element formulations ; First piola-kirchhoff stress ; Multi-scale Modeling ; Surface effect ; Thermo-mechanical finite element models ; Free energy ; Nanostructured materials ; Nanotechnology ; Numerical methods ; Surfaces
  7. Source: International Journal for Numerical Methods in Engineering ; Vol. 97, issue. 2 , 2014 , pp. 79-110 ; ISSN: 00295981
  8. URL: http://onlinelibrary.wiley.com/doi/10.1002/nme.4579/abstract;jsessionid=4E2CFDF602F7C161FE015E8BFA32462C.f04t04