Fundamental Approaches to Corrosion Resistant Alloy Development

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Integrated computational materials engineering (ICME) has provided materials developers with new virtual tools for exploring the space of novel materials. ICME is typically rooted in computation of phase diagrams (CalPhaD) using thermodynamic databases as well as thermodynamic data that can be generated from first-principles. CalPhaD provides the opportunity to determine stable materials compositions that may have targeted properties, which can be predicted using other computational search techniques, depending on the criteria of interest.

Product Number: 51323-19410-SG

Author: Christopher D Taylor

Publication Date: 2023

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Given that the foundation of aqueous corrosion of alloys is rooted in electrochemistry, the search for new alloy formulations should be derived from the fundamental electrochemical properties of the elements and their compounds. Properties of relevance include the standard reduction potential of the elements, the electronic work function, the newly re-discovered property of the ionic work function, as well as additional properties such as the cohesive energy, the oxide formation potential, and the ability to catalyze the important cathodic reactions such as oxygen reduction reaction and hydrogen reduction reaction. Following trends in “materials informatics” an approach has been developed to create work flows for exploring new element combinations that can be optimized for one or more of these features. We demonstrate in this work how the approach may be followed to suggest new alloys with superior resistance to localized corrosion, and how it may be expanded to include microstructural characteristics as well as to provide a basis for more quantitative predictions of corrosion rates in a given environmental condition.