Nano-continuum multi scale analysis using node deactivation techniques

절점 비활성화 기법을 적용한 나노-연속체 멀티스케일 해석 기법

In analyzing the nano-scale phenomena or behaviors of nano devices or materials, it is often desirable to deal with more atoms than can be treated only with a full atomistic simulation. However, even now, it is advisable to apply the atomistic simulation to the narrow region where the deformation field changes rapidly but to apply the conventional continuum model to the region far from that region. This equivalent continuum model can be formulated by applying the Cauchy-Born rule to the exact atomistic potential as in the quasicontinuum method. To couple the atomistic model with the equivalent continuum model, continuum displacements are conformed to the molecular displacements at the discrete positions of the atoms within the bridging domain. To satisfy the coupling constraints, we apply the Lagrange multiplier method. The continuum model in the bridging model should be applied on the region where the deformation field changes gradually. Then we can make the nodal spacing in the continuum model be much larger than the atomic spacing. In the first step, we generate the atomic-resolution mesh with the nodal spacing equal to the atomic spacing, and then we eliminate the nodal degrees of freedom adaptively using the node deactivation techniques. We eliminate more DOFs as the regions are more far from the atomistic region. Computing time and computational resources can be greatly reduced by the present node deactivation technique in multi scale analysis.