Coupling length scales for multiscale atomistics-continuum simulations: Atomistically induced stress distributions in Si/Si3N4 nanopixels - art. no. 086104

A hybrid molecular-dynamics (MD) and finite-element simulation approach is used to study stress distributions in silicon/silicon-nitride nanopixels. T he hybrid approach provides atomistic description near the interface and co ntinuum description deep into the substrate, increasing the accessible leng th scales and greatly reducing the computational cost, The results of the h ybrid simulation are in good agreement with full multimillion-atom MD simul ations: atomic structures at the lattice-mismatched interface between amorp hous silicon nitride and silicon induce inhomogeneous stress patterns in th e substrate that cannot be reproduced by a continuum approach alone.