Temperature-dependent Multiscale Simulation of Heterogeneous FCC Crystals, M.Sc. Thesis Sharif University of Technology ; Khoei, Amir Reza (Supervisor) ; Jahanshahi, Mohsen (Co-Advisor)
Abstract
In this study, a novel multiscale hierarchical molecular dynamics (MD) – finite element (FE) coupling method is proposed to illustrate the influence of temperature on mechanical properties of heterogeneous nano-crystalline structures. The embedded-atom method (EAM) many-body interatomic potential is implemented to consider pairwise interactions between atoms in the metallic alloys with face-centered-cubic (FCC) lattice structure at different temperatures. In addition, the Nose-Hoover thermostat is employed to adjust the fluctuation of temperature. In order to calculate the equivalent lattice parameter, a weight average between the lattice parameters of atomic structures is utilized. The...
Cataloging briefTemperature-dependent Multiscale Simulation of Heterogeneous FCC Crystals, M.Sc. Thesis Sharif University of Technology ; Khoei, Amir Reza (Supervisor) ; Jahanshahi, Mohsen (Co-Advisor)
Abstract
In this study, a novel multiscale hierarchical molecular dynamics (MD) – finite element (FE) coupling method is proposed to illustrate the influence of temperature on mechanical properties of heterogeneous nano-crystalline structures. The embedded-atom method (EAM) many-body interatomic potential is implemented to consider pairwise interactions between atoms in the metallic alloys with face-centered-cubic (FCC) lattice structure at different temperatures. In addition, the Nose-Hoover thermostat is employed to adjust the fluctuation of temperature. In order to calculate the equivalent lattice parameter, a weight average between the lattice parameters of atomic structures is utilized. The...
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