TY - JOUR
T1 - Ab initio-based metric for predicting the protectiveness of surface films in aqueous media
AU - Gorelik, Rachel
AU - Singh, Arunima K.
N1 - Publisher Copyright:
© 2023, Springer Nature Limited.
PY - 2023/12
Y1 - 2023/12
N2 - 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.
AB - 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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U2 - 10.1038/s41529-023-00385-y
DO - 10.1038/s41529-023-00385-y
M3 - Article
AN - SCOPUS:85167440757
SN - 2397-2106
VL - 7
JO - npj Materials Degradation
JF - npj Materials Degradation
IS - 1
M1 - 63
ER -