Ab initio-based metric for predicting the protectiveness of surface films in aqueous media
Rachel Gorelik, Arunima K. Singh
Abstract
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.
Topics & Concepts
PassivationMetric (unit)Ab initioAqueous solutionStability (learning theory)Materials scienceAqueous mediumSurface (topology)Computer scienceChemistryNanotechnologyMathematicsPhysical chemistryEngineeringGeometryMachine learningOrganic chemistryLayer (electronics)Operations managementMachine Learning in Materials ScienceThermal and Kinetic AnalysisHydrogen embrittlement and corrosion behaviors in metals