Multiscale Modeling of Materials Behavior in Extreme Environments

Avinash M. Dongare, Mohammed A. Zikry, Donald W. Brenner, Tarek Hatem, K. El-Khodary, Pratheek Shanthraj

The recent advancements in high performance computing of materials physics, materials chemistry and materials mechanics methods create promising opportunities to design structural materials with superior properties for materials for the next-generation of applications. The design of next-generation structural materials relies on a fundamental understanding of the deformation and failure mechanisms in extreme environments of temperature, pressure, shock, corrosion, electric fields, high strain rates, radiation, etc. The response of materials under these extremes is very complex and involves damage creation and propagation, phase transformation, heat generation and transfer. A principal challenge in predictive modeling of the response of materials is presented by the gap between the atomistic description of micro-mechanisms of the relevant processes related to deformation and/or degradation and the macro-scale failure behavior in continuum simulations. The goal of the symposium is to bring together researchers leading the efforts in the modeling of materials behavior in extreme environments across multiple scales. Session topics will include: atomic scale simulations of micromechanisms related to deformation/degradation of materials; development and application of multi-scale computational methods (concurrent/hierarchical); development of mesoscale modeling methods, continuum simulations, development of predictive models; computational design of microstructures.