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A variety of chromate-free conversion coatings are being activelyinvestigated to improve the corrosion performance of light-weight alloys foraerospace and defense applications. Advancing conversion coating, however,requires an in-depth understanding of the underlying corrosion mechanisms inorder to rationally design sustainable coatings. Here, we present a multiscalemodeling approach to predict corrosion performance of metallic materials, witha focus on localized corrosion of Cu-containing aluminum alloys coated withZrO2 layer. First-principles and transition-state theory are used to implementthe kinetics model, which includes electrolyte-metal interfacial reactions. Themodeling framework systematically characterizes and couples multipleelectrochemical and physical (e.g., transport) phenomena to exploreinterrelationships between pit morphology, surface chemistry, and localenvironment. This multiscale model can quantitatively link the corrosion rateof ZrO2-coated aluminum alloys with the evolution of interfacial reactionsduring immersion, which is very difficult to establish using in situexperiments. We have evaluated the presented multiscale model using availableexperimental data. The rate of corrosion and pit stability were quantitativelyassessed for various environmental parameters and applied potentials. Resultsshow that Zr-based conversion coating strongly enhances the corrosionperformance of aluminum alloys due to zirconium involvement in interfacialkinetics.

Role of Zirconium Conversion Coating in Corrosion Performance of Aluminum Alloys: An Integrated First-Principles and Multiphysics Modeling Approach