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Temperature-Dependent Multiscale Simulation of Single Layer Graphene Sheet in Large Deformation

Tanhadoust, Amin | 2016

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  1. Type of Document: M.Sc. Thesis
  2. Language: English
  3. Document No: 49219 (53)
  4. University: Sharif University of Technology, International Campus, Kish Island
  5. Department: Science and Engineering
  6. Advisor(s): Khoei, Amir Reza; Jahanshahi, Mohsen
  7. Abstract:
  8. In this study, two multiscale hierarchical atomisyic/molecular dynamics (MD)–finite element (FE) coupling methods are proposed to illustrate the influence of temperature on mechanical properties of SLGS in large deformation. The Tersoff interatomic potential is implemented, in addition, the Nose-Hoover thermostat and local harmonic approximation are employed to adjust the fluctuation of temperature in CB and MD, respectively. The atomic nonlinear elastic parameters are obtained via computing second-order derivative of Representative atom’s energy and RVE’s strain energy density with respect to deformation criterions (deformation gradient and Green strain tensor). To bridge between atomistic and continuum level, the mechanical characteristics are captured in the atomistic level and transferred to the continuum level directly by functions of strains. Furthermore, comparing the numerical results of the present multiscale method with MD simulation results, discloses that the suggested techniques produce promising results with small amount of error in large deformation
  9. Keywords:
  10. Mechanical Behavior ; Finite Element Method ; Molecular Dynamics ; Representative Volume Element ; Cauchy-Born Rule ; Multi-Scale Simulation ; Large Deformation ; Multiscale Hierarchical Analysis ; Single Layer Graphene Sheet

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