Reactivity of transition-metal alloys to oxygen and sulfur
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2021Access:
openAccessCitation:
Tiwari, R., Nelson, J., Xu, C., Sanvito, S., Reactivity of transition-metal alloys to oxygen and sulfur, Physical Review Materials, 2021, 5, 8Download Item:
10_PhysRevMaterials.5.083801.pdf (PDF) 1.885Mb
Abstract:
Oxidation and tarnishing are the two most common initial steps in the corrosive process of metals at ambient
conditions. These are always initiated with O and S binding to a metallic surface, so that one can use the binding
energy as a rough proxy for the metal reactivity. With this in mind, we present a systematic study of the binding
energy of O and S across the entire transition metals’ composition space, namely, we explore the binding energy
of 88 single-phase transition metals and of 646 transition-metal binary alloys. The analysis is performed by
defining a suitable descriptor for the binding energy. This is here obtained by fitting several schemes, based on
the original Newns-Anderson model, against density functional theory data for the 4d transition-metal series.
Such descriptor is then applied to a vast database of electronic structures of transition-metal alloys, for which we
are able to predict the range of binding energies across both the compositional and the structural spaces. Finally,
we extend our analysis to ternary transition-metal alloys and identify the most resilient compounds to O and S
binding.
Sponsor
Grant Number
Science Foundation Ireland (SFI)
12/RC/2278
SFI/HEA Irish Centre for High-End Computing (ICHEC)
Author's Homepage:
http://people.tcd.ie/tiwarirhttp://people.tcd.ie/sanvitos
Description:
PUBLISHED
Author: Tiwari, Rajarshi; Sanvito, Stefano
Type of material:
Journal ArticleCollections:
Series/Report no:
Physical Review Materials;5;
8;
Availability:
Full text availableKeywords:
High-throughput calculations, Data mining, Band structure methods, Adsorption, Alloys, Physical Systems, Local density of states, Density of states, Composition, Chemical bondingSubject (TCD):
Nanoscience & Materials , Corrosion , Metals/Alloys , Physics , REACTIVITYDOI:
http://dx.doi.org/10.1103/PhysRevMaterials.5.083801ISSN:
24759953Licences: