Development and numerical validation of a 2-scale computational model to study the mechanical behavior of nanocrystalline metals

Abstract

This work aims at predicting the mechanical behavior of nanocrystalline structure using a 2-scale approach. Molecular simulations using the quasicontinuum method (QC) are performed to obtain the mechanical responses of the grain-boundaries and grains at the nanoscale. A finite element model is then calibrated using these atomistic results. This 2-scale model accounts for intergranular and intragranular plasticity, can predict the intergranular failure, and is able to study large structures