Advanced Continuum-Atomistic Model of Materials Based on Coupled Boundary Element and Molecular Approaches
The paper contains a description of a multiscale algorithm based on the boundary element method (BEM), coupled with a discrete atomistic model. The discrete model uses empirical pair-wise potentials and the Embedded Atom Method (EAM) to compute interaction forces between atoms. The Newton—Raphson method with the backtracking algorithm is applied to solve a nonlinear system of equations of the nanoscale model. The continuum domain is modeled using BEM with subregions. Some numerical results of simulations at the nanoscale are shown to examine the presented technique.
Unable to display preview. Download preview PDF.