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Title: First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy

Abstract

To understand the mechanism of repassivation, a key process that controls the performance of corrosion resistant alloys (CRAs), it is useful to obtain some fundamental parameters that describe the atomistic processes. Oxygen and chlorine adsorption energies were systematically calculated with density functional theory for Ni-22Cr alloys with seven different solute elements: Co, Cu, Fe, Mn, Mo, Ru and W. All elements other than Cu enhance both O and Cl adsorption to alloy surfaces. Cr has the strongest effect among these elements. Surface configurations that give stronger O adsorption also tend to give stronger Cl adsorption. While this makes it difficult to differentiate the effect of these solute elements on the oxidation/repassivation tendency of alloys, these fundamental properties provide the foundation for higher scale models that could be used to study the oxidation process during corrosion and potentially inform the design of CRAs. Bader charge analysis reveals a strong relationship between the adatom adsorption energy and the Bader charges of both O and Cl adatom. In conclusion, the work function of alloy surfaces is increased by O while decreased by Cl, suggesting that Cl adsorption can have an intrinsic negative impact on corrosion resistance by decreasing the barrier to electron transfer.

Authors:
ORCiD logo [1]; ORCiD logo [2]
  1. Ohio State University, Columbus, OH (United States)
  2. Ohio State University, Columbus, OH (United States); DNV GL USA, Dublin, OH (United States)
Publication Date:
Research Org.:
The Ohio State Univ., Columbus, OH (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1668250
Grant/Contract Number:  
SC0016584
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of the Electrochemical Society (Online)
Additional Journal Information:
Journal Volume: 167; Journal Issue: 11; Journal ID: ISSN 1945-7111
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ke, Huibin, and Taylor, Christopher D. First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy. United States: N. p., 2020. Web. doi:10.1149/1945-7111/aba44e.
Ke, Huibin, & Taylor, Christopher D. First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy. United States. doi:10.1149/1945-7111/aba44e.
Ke, Huibin, and Taylor, Christopher D. Fri . "First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy". United States. doi:10.1149/1945-7111/aba44e.
@article{osti_1668250,
title = {First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy},
author = {Ke, Huibin and Taylor, Christopher D.},
abstractNote = {To understand the mechanism of repassivation, a key process that controls the performance of corrosion resistant alloys (CRAs), it is useful to obtain some fundamental parameters that describe the atomistic processes. Oxygen and chlorine adsorption energies were systematically calculated with density functional theory for Ni-22Cr alloys with seven different solute elements: Co, Cu, Fe, Mn, Mo, Ru and W. All elements other than Cu enhance both O and Cl adsorption to alloy surfaces. Cr has the strongest effect among these elements. Surface configurations that give stronger O adsorption also tend to give stronger Cl adsorption. While this makes it difficult to differentiate the effect of these solute elements on the oxidation/repassivation tendency of alloys, these fundamental properties provide the foundation for higher scale models that could be used to study the oxidation process during corrosion and potentially inform the design of CRAs. Bader charge analysis reveals a strong relationship between the adatom adsorption energy and the Bader charges of both O and Cl adatom. In conclusion, the work function of alloy surfaces is increased by O while decreased by Cl, suggesting that Cl adsorption can have an intrinsic negative impact on corrosion resistance by decreasing the barrier to electron transfer.},
doi = {10.1149/1945-7111/aba44e},
journal = {Journal of the Electrochemical Society (Online)},
issn = {1945-7111},
number = 11,
volume = 167,
place = {United States},
year = {2020},
month = {7}
}

Journal Article:
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