Corrosion Resistant Naval Alloys: Innovative Multi-Scale Computational Modeling and Simulation Tools

EPIR Technologies Inc. proposes to develop a multi-scale modeling tool based on the integration of finite element methods (FEM), molecular dynamics (MD) and cellular automata (CA) that can simulate the evolution of pitting (one of the most important forms of corrosion) and the resultant mechanical properties of naval alloys on a macroscopic size scale, namely hundreds of micrometers. Specifically, we will use FEM to study the transport of chemical species and the electric potential evolution of the fluid phase, and use CA with local rules trained by MD simulations to study the pitting evolution of the metal phase. Our proposed methodology takes advantage of the strengths of various simulation techniques and uniquely links them into an efficient and flexible platform. It allows the simulation of macroscopic corrosion behavior by directly incorporating both chemical and physical interactions over broad length scales ranging from angstroms to hundreds of micrometers. Characterization tools will also be developed to analyze the simulated pit morphologies. Elastic moduli and strain profiles will be calculated by MD simulations to characterize the mechanical properties of corroded alloys.