Multiscale design of supermaterialsfrontier for high-performance engineering

Abstract

Currently, there is a lack of computational tools to predict the damage suffered by nanostructured materials as well as their performance under severe operating conditions such as those expected in the walls of reaction chambers in nuclear fusion or the shielding of space satellites. This thesis attempts to fill this gap by developing a framework of predictive modeling to optimize the design of materials that exhibit improved resistance to damage and exceptional mechanical properties for application in advanced engineering systems. As an innovative approach, a multiscale methodology is proposed to test nanostructured materials working within realistic environments which combines techniques like density functional theory (DFT), molecular dynamics (MD) and finite element method (FEM)