Simulation of Multiphase Interactions in Reactive Structural Materials

In Phase I we demonstrated implementation of simplified but reasonable physical models for mechanics, transport, damage/failure and multiphase chemical reactions for selected reactive structural materials (RSMs) in a multiscale simulation framework, allowing for the prediction of the behavior of RSMs and RSM-based devices under a range of loading conditions.Phase II efforts will concentrate on identifying the most important physical models/parameters controlling behavior of RSMs, and the additional development and extensive experimental validation of these models needed for rigorous transformation of microscopic properties into statistical models for use in simulations of RSMs at the engineering scale.This transformation is carried out through mesoscale simulations of RSMs that accurately capture the microstructure of the materials and the properties of all phases and interfaces, allowing development of homogenized models for the prediction of mechanical, transport, damage/failure and chemical response of the RSM to loading conditions of interest.These modeling efforts will be directed toward Al/Mg/Zr and Al/fluoropolymer RSMs and the optimization of their formulation and microstructure in the context of several loading scenarios.Device configuration and geometry will also be optimized for these scenarios as resources allow.Collaboration with experimentalists will play an important role in demonstrating this "Materials by Design" paradigm.