Multiscale modeling of texture effects on pitting corrosion of iron

We present an adaptable multiscale modeling approach that upscales parameters from reactive molecular dynamics simulations to a specialized three-dimensional representative volume element (RVE) used in a finite element method (FEM) framework. This allows us to consider microstructural effects on pitting corrosion rates and enables us to analyze pitting corrosion over realistic time scales and system sizes. Our findings elucidate the role of texture in pitting corrosion rates and highlight its critical contribution to the anisotropic pit expansion patterns during corrosion processes. Additionally, our robust computational framework facilitates accurate modeling of GB behavior. This multiscale approach can be extended to address multiphysics problems, including heat transfer, mechanical loading, and chemical interactions. The incorporation of alloying element effects, as well as one-dimensional, two-dimensional, and three-dimensional defects, can be explicitly achieved through a weight factor approach.