Temperature-Dependent Multiscale Simulation of Single Layer Graphene Sheet in Large Deformation, M.Sc. Thesis Sharif University of Technology ; Khoei, Amir Reza (Supervisor) ; Jahanshahi, Mohsen (Co-Advisor)
Abstract
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...
Cataloging briefTemperature-Dependent Multiscale Simulation of Single Layer Graphene Sheet in Large Deformation, M.Sc. Thesis Sharif University of Technology ; Khoei, Amir Reza (Supervisor) ; Jahanshahi, Mohsen (Co-Advisor)
Abstract
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...
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