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

TL;DR

This paper develops a multiscale modeling framework combining first-principles calculations and multiphysics simulations to predict the corrosion behavior of ZrO2-coated aluminum alloys, providing insights into the mechanisms behind improved corrosion resistance.

Contribution

It introduces an integrated multiscale model that links electrochemical reactions, transport phenomena, and surface chemistry to predict corrosion performance of coated aluminum alloys.

Findings

Zr-based coatings significantly improve corrosion resistance.

The model accurately predicts corrosion rates under various conditions.

Zirconium influences interfacial kinetics, enhancing stability.

Abstract

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