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

Ke, Huibin; Frankel, Gerald S.; Taylor, Christopher D.

doi:10.1149/1945-7111/abbce2

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:

^[1]; Frankel, Gerald S. ^[1];

^[2]

Ohio State University, Columbus, OH (United States)
Ohio State University, Columbus, OH (United States); DNV GL USA Inc. Dublin, OH (United States)

Publication Date:: Fri Oct 09 00:00:00 EDT 2020

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.

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                    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.  https://doi.org/10.1149/1945-7111/abbce2

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                    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.  https://doi.org/10.1149/1945-7111/abbce2.  https://www.osti.gov/servlets/purl/1671633.

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@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         = {Fri Oct 09 00:00:00 EDT 2020},

  month        = {Fri Oct 09 00:00:00 EDT 2020}

}

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Technical Report Anderko, A ; Engelhardt, G ; Lencka, M M ; ...

The goal of this project is to provide materials engineers, chemical engineers and plant operators with a software tool that will enable them to predict localized corrosion of process equipment including fabricated components as well as base alloys. For design and revamp purposes, the software predicts the occurrence of localized corrosion as a function of environment chemistry and assists the user in selecting the optimum alloy for a given environment. For the operation of existing plants, the software enables the users to predict the remaining life of equipment and help in scheduling maintenance activities. This project combined fundamental understanding ofmore »« less
https://doi.org/10.2172/916966

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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

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Citation Formats

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

Generalized Gradient Approximation Made Simple journal, October 1996

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

Predictions of Surface Electrochemistry of Saturated and Alkaline NH 4 Cl Solutions Interacting with Fe(110) from Ab Initio Calculations journal, July 2012

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

Projector augmented-wave method journal, December 1994

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

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

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

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

Influence of the dissolution of MnS inclusions under free corrosion and potentiostatic conditions on the composition of passive films and the electrochemical behaviour of stainless steels journal, April 2006

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

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

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

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

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

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

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

The dissolution and passivation kinetics of stainless alloys containing molybdenum—II. Dissolution kinetics in artificial pits journal, January 1985

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

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

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

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

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

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

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

Pitting Corrosion of Metals journal, January 1998

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

Localized corrosion and crack initiation journal, August 1988

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

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

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

A crevice-free electrode assembly for the determination of reproducible breakdown potentials for stainless steels in halide environments journal, September 1994

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

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

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

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

Special points for Brillouin-zone integrations journal, June 1976

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

The Effect of Halide Ions on the Pitting and Crevice Corrosion of Austenitic Stainless Steels [オーステナイトステンレス鋼の孔食および間隙腐食におよぼすハロゲンイオン種の影響] journal, January 1975

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

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

Effects of alloying elements, Cr, Mo and N on repassivation characteristics of stainless steels using the abrading electrode technique journal, October 2006

First-principles insights into the structure of the incipient magnesium oxide and its instability to decomposition: Oxygen chemisorption to Mg(0001) and thermodynamic stability journal, February 2013

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

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

The role of molybdenum additions to austenitic stainless steels in the inhibition of pitting in acid chloride solutions journal, January 1977

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

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

Passive films at the nanoscale journal, December 2012

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

Understanding localized corrosion journal, October 2008

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

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

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

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

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

Effects of molybdenum on the pitting of ferritic- and austenitic-stainless steels in bromide and chloride solutions journal, August 2002

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

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

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

Passivity breakdown, pit initiation and propagation of pits in metallic materials – Review journal, January 2015

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

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

Limitations of Potentiostatic Repassivation Techniques and Their Relationship to the Applicability of the High Field Approximation to the Repassivation of Titanium journal, January 1995

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

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

First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy journal, July 2020

First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part II. Surface Adsorption Isotherms for Alloys and the Chloride Susceptibility Index journal, July 2020

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

Generalized Gradient Approximation Made Simple
journal, October 1996

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

Predictions of Surface Electrochemistry of Saturated and Alkaline NH ₄ Cl Solutions Interacting with Fe(110) from Ab Initio Calculations
journal, July 2012

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

Projector augmented-wave method
journal, December 1994

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

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

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

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

Influence of the dissolution of MnS inclusions under free corrosion and potentiostatic conditions on the composition of passive films and the electrochemical behaviour of stainless steels
journal, April 2006

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

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

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

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

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

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

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

The dissolution and passivation kinetics of stainless alloys containing molybdenum—II. Dissolution kinetics in artificial pits
journal, January 1985

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

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

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

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

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

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

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

Pitting Corrosion of Metals
journal, January 1998

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

Localized corrosion and crack initiation
journal, August 1988

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

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

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

A crevice-free electrode assembly for the determination of reproducible breakdown potentials for stainless steels in halide environments
journal, September 1994

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

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

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

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

Special points for Brillouin-zone integrations
journal, June 1976

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

The Effect of Halide Ions on the Pitting and Crevice Corrosion of Austenitic Stainless Steels [オーステナイトステンレス鋼の孔食および間隙腐食におよぼすハロゲンイオン種の影響]
journal, January 1975

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

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

Effects of alloying elements, Cr, Mo and N on repassivation characteristics of stainless steels using the abrading electrode technique
journal, October 2006

First-principles insights into the structure of the incipient magnesium oxide and its instability to decomposition: Oxygen chemisorption to Mg(0001) and thermodynamic stability
journal, February 2013

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

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

The role of molybdenum additions to austenitic stainless steels in the inhibition of pitting in acid chloride solutions
journal, January 1977

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

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

Passive films at the nanoscale
journal, December 2012

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

Understanding localized corrosion
journal, October 2008

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

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

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

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

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

Effects of molybdenum on the pitting of ferritic- and austenitic-stainless steels in bromide and chloride solutions
journal, August 2002

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

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

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

Passivity breakdown, pit initiation and propagation of pits in metallic materials – Review
journal, January 2015

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

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

Limitations of Potentiostatic Repassivation Techniques and Their Relationship to the Applicability of the High Field Approximation to the Repassivation of Titanium
journal, January 1995

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

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

First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy
journal, July 2020

First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part II. Surface Adsorption Isotherms for Alloys and the Chloride Susceptibility Index
journal, July 2020