Ab initio-based metric for predicting the protectiveness of surface films in aqueous media

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Abstract

Materials can passivate by forming surface films when placed in aqueous media. However, these films may or may not be stable, and their stability can be predicted by a metric called the Pilling-Bedworth Ratio (PBR). In this article, we extend PBR to predict passivation protectiveness of multi-component materials. We then evaluate this PBR (ePBR)’s effectiveness by comparing its predictions against experimental studies of 21 multi-element materials of diverse chemistries, with agreement for 17 of the materials. Finally, we encode the methodology to compute ePBR in a web-application to predict the protectiveness of 140,000+ materials in the Materials Project database.

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Gorelik, R., & Singh, A. K. (2023). Ab initio-based metric for predicting the protectiveness of surface films in aqueous media. Npj Materials Degradation, 7(1). https://doi.org/10.1038/s41529-023-00385-y

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