Sharif Digital Repository

In this article, a novel approach is presented for the concurrent coupling of continuum-atomistic model in the nano-mechanical behavior of atomic structures. The study is focused on the static concurrent multi-scale simulation, which is able to effectively capture the surface effects intrinsic in the molecular mechanics modeling. The Hamiltonian approach is applied to combine the continuum and molecular models with the same weight in the overlapping domain. A Lagrange-multiplier method is employed over the overlapping domain for coupling the continuum nodal displacement with the atomic lattice deformation. A multiple-step algorithm is developed to decouple the solution process in the atomic... 

In this paper, a new multi-scale technique is developed for concurrent coupling of atomistic-continuum domains in modeling nano-mechanical behavior of atomic structures. A Lagrange multiplier method is employed over an overlapping domain to coupling the continuum nodal velocities with atomic lattice velocities. The Hamiltonian method is applied to combine the continuum and molecular Hamiltonians with the same weight in the overlapping domain. The mass and stiffness matrices of the continuum domain are obtained using a linear bridging map of the atomic lattice displacement laid underneath the continuum grid to the element displacements. Numerical examples are performed by presenting the...