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

Journal Article · 04 August 2023 · npj Materials Degradation

DOI: https://doi.org/10.1038/s41529-023-00385-y · OSTI ID:1993898

Gorelik, Rachel ; Singh, Arunima K.

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.

• Research Organization: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
• Grant/Contract Number: AC02-05CH11231
• OSTI ID: 1993898
• Journal Information: npj Materials Degradation, Journal Name: npj Materials Degradation Journal Issue: 1 Vol. 7; ISSN 2397-2106
• Publisher: Nature Publishing GroupCopyright Statement
• Country of Publication: United Kingdom
• Language: English