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Title: Application of the Chloride Susceptibility Index to Study the Effects of Ni, Cr, Mn and Mo on the Repassivation of Stainless Steels

Abstract

The effects of Ni, Cr, Mn and Mo on the very earliest stages of repassivation of stainless steels are quantified using the Chloride Susceptibility Index (CSI), which is an ab initio-based index for the evaluation of repassivation tendency. The quinary system of Fe-Ni-Cr-Mn-Mo is studied with density functional theory analysis and an electrochemisorption model developed previously by the authors, which are required to determine the CSI. The adsorption energies of O and Cl to different surface configurations are calculated, and then surface coverage maps of different species on the surface are obtained from the adsorption energies based on the Langmuir isotherm. Finally, CSI is calculated for different compositions of stainless steels. It is found that the effect of alloying elements on promoting repassivation of Fe alloys is in the order of Mn > ≈Ni > Cr > Mo when solute composition is less than 28 wt.%. A strong synergy is found between Cr and Mo such that a combination of these two elements at a certain ratio can give an optimal (low) CSI. Here, the usage of CSI for evaluating repassivation tendency of CRAs is validated by experimental measured repassivation potential, which shows a strong monotonic negative relation with CSI.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2]
  1. Ohio State University, Columbus, OH (United States)
  2. Ohio State University, Columbus, OH (United States); DNV GL USA Inc. 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:
1671633
Grant/Contract Number:  
SC0016584
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the Electrochemical Society (Online)
Additional Journal Information:
Journal Name: Journal of the Electrochemical Society (Online); Journal Volume: 167; Journal Issue: 13; Journal ID: ISSN 1945-7111
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ke, Huibin, Frankel, Gerald S., and Taylor, Christopher D. Application of the Chloride Susceptibility Index to Study the Effects of Ni, Cr, Mn and Mo on the Repassivation of Stainless Steels. United States: N. p., 2020. Web. doi:10.1149/1945-7111/abbce2.
Ke, Huibin, Frankel, Gerald S., & Taylor, Christopher D. Application of the Chloride Susceptibility Index to Study the Effects of Ni, Cr, Mn and Mo on the Repassivation of Stainless Steels. United States. doi:10.1149/1945-7111/abbce2.
Ke, Huibin, Frankel, Gerald S., and Taylor, Christopher D. Fri . "Application of the Chloride Susceptibility Index to Study the Effects of Ni, Cr, Mn and Mo on the Repassivation of Stainless Steels". United States. doi:10.1149/1945-7111/abbce2.
@article{osti_1671633,
title = {Application of the Chloride Susceptibility Index to Study the Effects of Ni, Cr, Mn and Mo on the Repassivation of Stainless Steels},
author = {Ke, Huibin and Frankel, Gerald S. and Taylor, Christopher D.},
abstractNote = {The effects of Ni, Cr, Mn and Mo on the very earliest stages of repassivation of stainless steels are quantified using the Chloride Susceptibility Index (CSI), which is an ab initio-based index for the evaluation of repassivation tendency. The quinary system of Fe-Ni-Cr-Mn-Mo is studied with density functional theory analysis and an electrochemisorption model developed previously by the authors, which are required to determine the CSI. The adsorption energies of O and Cl to different surface configurations are calculated, and then surface coverage maps of different species on the surface are obtained from the adsorption energies based on the Langmuir isotherm. Finally, CSI is calculated for different compositions of stainless steels. It is found that the effect of alloying elements on promoting repassivation of Fe alloys is in the order of Mn > ≈Ni > Cr > Mo when solute composition is less than 28 wt.%. A strong synergy is found between Cr and Mo such that a combination of these two elements at a certain ratio can give an optimal (low) CSI. Here, the usage of CSI for evaluating repassivation tendency of CRAs is validated by experimental measured repassivation potential, which shows a strong monotonic negative relation with CSI.},
doi = {10.1149/1945-7111/abbce2},
journal = {Journal of the Electrochemical Society (Online)},
number = 13,
volume = 167,
place = {United States},
year = {2020},
month = {10}
}

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Works referenced in this record:

Pitting corrosion behaviour of austenitic stainless steels – combining effects of Mn and Mo additions
journal, June 2008


Synergy between molybdenum and nitrogen on the pitting corrosion and passive film resistance of austenitic stainless steels as a pH-dependent effect
journal, January 2017


Differences in Corrosion Behavior of Ferritic and Austenitic Stainless Steels
journal, December 1994

  • Ujiro, T.; Yoshioka, K.; Staehle, R. W.
  • CORROSION, Vol. 50, Issue 12
  • DOI: 10.5006/1.3293487

Application of the Pitting Resistance Equivalent Concept to Some Highly Alloyed Austenitic Stainless Steels
journal, February 1998


What does the pitting resistance equivalent really tell us?
journal, March 1996


Understanding localized corrosion
journal, October 2008


Perspective—Localized Corrosion: Passive Film Breakdown vs Pit Growth Stability
journal, January 2017

  • Frankel, G. S.; Li, Tianshu; Scully, J. R.
  • Journal of The Electrochemical Society, Vol. 164, Issue 4
  • DOI: 10.1149/2.1381704jes

Localized corrosion and crack initiation
journal, August 1988


Pitting Corrosion of Metals
journal, January 1998

  • Frankel, G. S.
  • Journal of The Electrochemical Society, Vol. 145, Issue 6
  • DOI: 10.1149/1.1838615

Effects of alloyed molybdenum on the kinetics of repassivation on austenitic stainless steels
journal, January 1984


Measurement of Passive Film Effects on Scratched Electrode Behavior
journal, July 1993

  • Bastek, P. D.; Newman, R. C.; Kelly, R. G.
  • Journal of The Electrochemical Society, Vol. 140, Issue 7
  • DOI: 10.1149/1.2220733

Localized Corrosion: Passive Film Breakdown vs. Pit Growth Stability: Part IV. The Role of Salt Film in Pit Growth: A Mathematical Framework
journal, January 2019

  • Li, Tianshu; Scully, J. R.; Frankel, G. S.
  • Journal of The Electrochemical Society, Vol. 166, Issue 6
  • DOI: 10.1149/2.0211906jes

Localized Corrosion: Passive Film Breakdown vs. Pit Growth Stability: Part III. A Unifying Set of Principal Parameters and Criteria for Pit Stabilization and Salt Film Formation
journal, January 2018

  • Li, Tianshu; Scully, J. R.; Frankel, G. S.
  • Journal of The Electrochemical Society, Vol. 165, Issue 11
  • DOI: 10.1149/2.0251811jes

Localized Corrosion: Passive Film Breakdown vs Pit Growth Stability: Part V. Validation of a New Framework for Pit Growth Stability Using One-Dimensional Artificial Pit Electrodes
journal, January 2019

  • Li, Tianshu; Scully, J. R.; Frankel, G. S.
  • Journal of The Electrochemical Society, Vol. 166, Issue 11
  • DOI: 10.1149/2.0431911jes

Localized Corrosion: Passive Film Breakdown vs Pit Growth Stability: Part II. A Model for Critical Pitting Temperature
journal, January 2018

  • Li, Tianshu; Scully, J. R.; Frankel, G. S.
  • Journal of The Electrochemical Society, Vol. 165, Issue 9
  • DOI: 10.1149/2.0591809jes

Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion
journal, May 2019

  • Ke, Huibin; Taylor, Christopher D.
  • CORROSION, Vol. 75, Issue 7
  • DOI: 10.5006/3050

Adsorption and diffusion of H and O on an Ni(1 1 1) surface containing different amounts of Cr
journal, July 2018


Changes in valence, coordination and reactivity that occur upon oxidation of fresh metal surfaces
journal, December 2013


First principles studies of chemisorbed O on Ni{111}
journal, October 2003


DFT study of the water gas shift reaction on Ni(111), Ni(100) and Ni(110) surfaces
journal, February 2016


A Combined Density Functional Theory and Monte Carlo Investigation of the Competitive Adsorption of Atomic Oxygen and Chlorine to the Ni (111) Surface
journal, January 2018

  • Samin, Adib J.; Taylor, Christopher D.
  • Journal of The Electrochemical Society, Vol. 165, Issue 7
  • DOI: 10.1149/2.0031807jes

First-principles study of oxygen adsorption on Fe(110) surface
journal, September 2012


Atomic modeling for the initial stage of chromium passivation
journal, June 2019

  • Zhang, Li-nan; Xiong, Xi-lin; Yan, Yu
  • International Journal of Minerals, Metallurgy, and Materials, Vol. 26, Issue 6
  • DOI: 10.1007/s12613-019-1803-z

Density-functional theory investigation of Al pitting corrosion in electrolyte containing chloride ions
journal, December 2015


Effect of Chlorine Atoms for Development of Aluminum Corrosion
journal, November 2016


Adsorption of fluorine and chlorine on Mg (0001) surface: A density functional theory investigation
journal, June 2014


Oxygen adsorption and diffusion on γ-U(0 0 1) surface: Effect of titanium
journal, March 2018


First-principles investigation of surface properties and adsorption of oxygen on Ni-22Cr and the role of molybdenum
journal, April 2018


Oxidation versus salt-film formation: Competitive adsorption on a series of metals from first-principles
journal, April 2018


Ab initio study of atomic Cl adsorption on stoichiometric and reduced rutile TiO2 (110) surfaces
journal, May 2000


Density functional theory study on the effect of OH and Cl adsorption on the surface structure of α-Fe2O3
journal, January 2017


Ab initio study of the interaction of chlorides with defect-free hydroxylated NiO surfaces
journal, April 2009


Insight of DFT and atomistic thermodynamics on the adsorption and insertion of halides onto the hydroxylated NiO(111) surface
journal, August 2010


Ab initio modelling of localized corrosion: Study of the role of surface steps in the interaction of chlorides with passivated nickel surfaces
journal, September 2009


Adsorption of hydrogen, chlorine, and sulfur atoms on α-Cr2O3(0001) surfaces: A density functional theory investigation
journal, November 2011


Adsorption of H2, Cl2, and HCl molecules on α-Cr2O3(0001) surfaces: A density functional theory investigation
journal, November 2016


First-principles modeling of layer-defect of Al 2 O 3 surface eroded by H 2 O and Cl −
journal, November 2017


The corrosive influence of chloride ions preference adsorption on α-Al2O3 (0 0 0 1) surface
journal, August 2015


Passive films at the nanoscale
journal, December 2012


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989


Evaluation of corrosion performance of two Mn-containing stainless steel alloys
journal, April 2014

  • Toor, Ihsan-ul-Haq
  • International Journal of Materials Research, Vol. 105, Issue 4
  • DOI: 10.3139/146.111035

Influences of Mn in solid solution on the pitting corrosion behaviour of Fe-23 wt%Cr-based alloys
journal, February 2016


Effects of Mn on the localized corrosion behavior of Fe–18Cr alloys
journal, March 2010


Pit Propagation at the Boundary between Manganese Sulfide Inclusions and Austenitic Stainless Steel 303 and the Role of Copper
journal, January 2016

  • Lillard, R. S.; Kashfipour, M. A.; Niu, W.
  • Journal of The Electrochemical Society, Vol. 163, Issue 8
  • DOI: 10.1149/2.0461608jes

Critical Potentials for Pitting Corrosion of Ni, Cr-Ni, Cr-Fe, and Related Stainless Steels
journal, January 1968

  • Horvath, J.; Uhlig, H. H.
  • Journal of The Electrochemical Society, Vol. 115, Issue 8
  • DOI: 10.1149/1.2411433

Anomalous corrosion resistance behavior of Mo-containing SS in alkaline media: The role of microstructure
journal, April 2011


Corrosion and inhibition of stainless steel pitting corrosion in alkaline medium and the effect of Cl− and Br− anions
journal, March 2005


Alloy design employing high Cr concentrations for Mo-free stainless steels with enhanced corrosion resistance
journal, August 2018


Molybdenum Effects on Pitting Corrosion Resistance of FeCrMnMoNC Austenitic Stainless Steels
journal, August 2018

  • Ha, Heon-Young; Lee, Tae-Ho; Bae, Jee-Hwan
  • Metals, Vol. 8, Issue 8
  • DOI: 10.3390/met8080653

The role of corrosion-resistant alloying elements in passivity
journal, January 2007


Die Lochkorrosion austenitischer Chrom-Nickel- und Chrom-Nickel-Molybdän-Stähle in schwefelsaurer Bromidlösung und ihre Inhibition durch Nitrationen
journal, September 1976

  • Herbsleb, G.; Hildebrand, H.; Schwenk, W.
  • Materials and Corrosion/Werkstoffe und Korrosion, Vol. 27, Issue 9
  • DOI: 10.1002/maco.19760270903

Effect of Alloying Elements and Residuals on Corrosion Resistance of Type 444 Stainless Steel
journal, February 1999

  • Dowling, N. J. E.; Kim, Y. -H.; Ahn, S. -K.
  • CORROSION, Vol. 55, Issue 2
  • DOI: 10.5006/1.3283979

Integrated computational materials engineering of corrosion resistant alloys
journal, February 2018