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Mechanical Behavior of Metalic Nano-structures Using a Nonlinear Multi-scale Model Based on Coarse Graining Approach

Pezeshkzadeh, Alireza | 2019

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  1. Type of Document: M.Sc. Thesis
  2. Language: English
  3. Document No: 52022 (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 thesis ،molecular dynamics simulation of structural and mechanical properties of pure aluminium and copper crystals as well as of the alloyed crystals including 10%,30%,50%,70% and 90% aluminium alloyed have been investigated using two various all-atom and coarse-grained models. Molecular dynamics simulations calculate the realistic behavior of the system and then use them in order to calculate the time average properties of the system. Embedded atom method (eam) and the numerical iterative Boltzmann Inversion method are employed to describe the interaction between atoms. The results are then compared with coarse-grained model. The demonstrated peaks in the radial distribution function (RDF) plots correspond to successive nearest-neighbor distances which are seen in the behavior of an ordered crystal.Tensile and shear tests are then carried out to obtain the mechanical properties of pristine and alloyed samples. The strain vector can also be calculated for different values of stress.In this thesis, a comparison was made between the two methods (Exponential Fitting Method and Lennard-Jones Potential Fitting Method), and the result was used in the following sections. A time alignment was also made between the Corse-Grained method and All-atom, which was the time to carry out the coarse-grained method far less than that of the all-atom that it can be seen in pure aluminium, 30%, 50%, 70% aluminium alloys and pure copper, also CPU time compare between these two methods.Key Words: Simulation – Molecular dynamics – Embedded atam method – Iterative Boltzmann Inversion – Radial distribution function – Coarse-Grained method
  9. Keywords:
  10. Simulation ; Molecular Dynamics ; Embedded Atomic Method (EAM)Potential ; Iterative Boltzmann Inversion ; Radial Distribution Functions ; Coarse Grained Model

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