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- Type of Document: M.Sc. Thesis
- Language: English
- Document No: 50117 (53)
- University: Sharif University of Technology, International Campus, Kish Island
- Department: Science and Engineering
- Advisor(s): Khoei, Amir Reza; Jahanshahi, Mohsen
- Abstract:
- In this study, a modern multiscale sequential molecular dynamics (MD) – finite element (FE) coupling method is proposed to represent the role of grain boundary (GB) planar defect on mechanical properties of crystalline structures at various temperatures. Different Grain Boundary misorientation angle is considered and the temperature varies from 0 up to 800 K. The embedded-atom method (EAM) many-body interatomic potential is implemented to consider pairwise interactions between atoms in the crystalline structures with face-centered-cubic (FCC) lattice structure at different temperatures. In addition, the Nose-Hoover thermostat is employed to adjust the fluctuation of temperature. 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) then, the variations of elastic constants, are presented for crystal Aluminum RVE at different grain boundary misorientation angles and at various temperatures. To bridge between atomistic (nano-scale) level and continuum (macro-scale) level, the mechanical characteristics are captured in the atomistic level and transferred to the continuum level based on hyperelasticity theory
- Keywords:
- Mechanical Behavior ; Finite Element Method ; Defect ; Grain Boundaries ; Plastic Deformation ; Multi-Scale Simulation ; Sequential Analysis ; Crystalline Metals
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