Influence of nanoparticulate diameter on fracture toughness enhancement of polymer nanocomposites by an interfacial debonding mechanism: A multiscale study

Herein, we propose a multiscale modeling framework to predict the fracture toughness enhancement of polymer nanocomposites due to interfacial debonding and subsequent plastic nanovoid growth mechanisms. As far as we know, this is the first attempt to develop a multiscale modeling framework by merging all-atomistic molecular dynamics (MD) simulations, micromechanics, and the linear fracture mechanics theory. The elastoplastic constitutive law of interphase and interfacial energy were characterized using a multiscale bridging modeling approach based on the all-atomistic MD simulations and mean-field (MF) homogenization. Our results showed that the nanoparticulate radius influenced the elastoplastic constitutive law of interphase and interfacial energy. Based on the proposed framework, we investigated the influence of the nanoparticulate radius on the fracture toughness enhancement. We expect the results of this study to reveal the influence of the interphase on the fracture toughness enhancement of polymer nanocomposites and provide useful guidelines for the rational selection of toughening agents.