Investigating the flow induced corrosion of copper in chloride-containing solution at the atomistic scale

Abstract

Metal aqueous corrosion is a common electrochemical phenomenon. Nonetheless, the metal corrosion simulations at the atomistic scale have not been well-established yet. In this study, several copper corrosion cases in aqueous solution with chloride ions are studied with molecular dynamics, especially the flow induced corrosion is studied for the first time to the best of our knowledge. The copper corrosion in two kinds of solutions, which are HCl and chloride ions solutions, are simulated with pre-developed reactive force field (ReaxFF) method. Here, particles diffusion, bonding among elements, and charge evolution are analyzed to understand the mechanisms of the cases. It is found that the electrolyte flowing and initial Cu surface can accelerate the corrosion process, illustrated by higher mean-squared displacement (MSD) and Cu average charge. Moreover, the initial rough surface has different effects for different electrolyte concentrations. This work may provide important references for fundamental understanding the mechanisms of copper corrosion in chloride-containing solutions at nanosized scale.