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A concurrent multi-scale technique in modeling heterogeneous FCC nano-crystalline structures

Khoei, A. R ; Sharif University of Technology | 2015

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  1. Type of Document: Article
  2. DOI: 10.1016/j.mechmat.2014.12.011
  3. Publisher: Elsevier , 2015
  4. Abstract:
  5. In this paper, a multi-scale molecular dynamics-finite element coupling is presented to study the mechanical behavior of heterogeneous nano-crystalline structures. The stiffness and mass matrices of the continuum sub-domain are generated by applying a linear transformation on the matrices obtained via the atomic structure underlying the FE mesh. A Lagrange multiplier method is employed to the transition zone imposing velocity resemblance of the coupling regions. The constraint equations of motion are solved by the multi-time-step decomposition thus giving the opportunity to ascribe different time steps to each individual zone. The molecular dynamics is performed by employing the Sutton-RafiiTabar many body potential (Raffi-Tabar and Sutton, 1991) for FCC metallic alloys, and its integrity is attained by calculating the effective lattice parameter of different random alloys by minimizing the general form of Sutton-RafiiTabar interatomic potential energy. The authenticity and accuracy of the renovated concurrent scheme is remarkably acquired by comparing some numerical results of the proposed multi-scale model to those of implemented and validated molecular dynamics
  6. Keywords:
  7. Heterogeneous nano-structures ; MD-FEM coupling ; Multi-scale approach ; Sutton-RafiiTabar interatomic potential ; Crystalline materials ; Equations of motion ; Lagrange multipliers ; Linear transformations ; Mathematical transformations ; Nanostructures ; Potential energy ; Different time steps ; Interatomic potential ; Lagrange multiplier method ; Many-body potentials ; Multi-scale approaches ; Multi-scale Modeling ; Multiscale technique ; Nano-crystalline structures ; Molecular dynamics
  8. Source: Mechanics of Materials ; Volume 83 , April , 2015 , Pages 40-65 ; 01676636 (ISSN)
  9. URL: http://www.sciencedirect.com/science/article/pii/S0167663614002245