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Computational Materials Science
Liang Qi Research Group

Projects on Surfaces and Interfaces

Defects in Passive Oxide Layers

The passivation of metals and alloys against further corrosion and oxidation is usually achieved by the formation of compact oxide layers on their surfaces. However, the localized corrosion (also called pitting corrosion) can occur under specific aggressive environment to break the passive oxide layers and result in further material performance degradation. In this Mcubed project, our group is applying first-principles and atomistic simulations to investigate the stability and mobility of defects in passive oxides for typical structural metals/alloys (such as Al) under different electrochemical conditions. These defects, such as cation vacancies, could be critical for the growth and breakdown of passive oxide layers according to the classical point defect model. With other collaborators, the overall goal is to develop a unified model of localized corrosion that can consider multiple factors (pitting initiation and stabilization) to improve the corrosion resistance of structural and functional alloys.