Role of zirconium conversion coating in corrosion performance of aluminum alloys: An integrated first-principles and multiphysics modeling approach

A variety of chromate-free conversion coatings are being actively investigated to improve the corrosion performance light-weight alloys for aerospace and defense applications. Advancing coating, however, requires an in-depth understanding underlying mechanisms in order rationally design sustainable coatings. Here, we present a multiscale modeling approach predict metallic materials, with focus on localized Cu-containing aluminum coated ZrO2 layer. First-principles transition-state theory used implement kinetics model, which includes electrolyte-metal interfacial reactions. The framework systematically characterizes couples multiple electrochemical physical (e.g., transport) phenomena explore interrelationships between pit morphology, surface chemistry, local environment. This model can quantitatively link rate ZrO2-coated evolution reactions during immersion, is very difficult establish using situ experiments. We have evaluated presented available experimental data. stability were assessed various environmental parameters applied potentials. Results show that Zr-based coating strongly enhances due zirconium involvement kinetics.