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Title: Ab initio-based metric for predicting the protectiveness of surface films in aqueous media
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.  more » « less
Award ID(s):
1906030
PAR ID:
10438809
Author(s) / Creator(s):
;
Publisher / Repository:
Nature Publishing Group
Date Published:
Journal Name:
npj Materials Degradation
Volume:
7
Issue:
1
ISSN:
2397-2106
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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