Atomic modeling for the initial stage of chromium passivation

doi:10.1007/s12613-019-1803-z

Title: Atomic modeling for the initial stage of chromium passivation

Abstract

The well-known anti-corrosive property of stainless steels is largely attributed to the addition of Cr, which can assist in forming an inert film on the corroding surface. To maximize the corrosion-resistant ability of Cr, a thorough study dealing with the passivation behaviors of this metal, including the structure and composition of the passive film as well as related reaction mechanisms, is required. In this work, continuous electrochemical adsorptions of OH-groups of water molecules onto Cr terraces in acid solutions are investigated using DFT methods. Different models with various surface conditions are applied. Passivation is found to begin in the active region, and a fully coated surface mainly with oxide is likely to be the starting point of the passive region. The measured limiting potentials are in reasonable agreement with passivation potentials observed via experiment.

Authors:

Zhang, Li-nan ^[1]; Xiong, Xi-lin ^[2]; Yan, Yu ^[2]; Gao, Ke-wei ^[2]; Qiao, Li-jie ^[2]; Su, Yan-jing ^[2]

Univ. of Science and Technology Beijing (China); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Univ. of Science and Technology Beijing (China)

Publication Date:: 2019-06-10

Research Org.:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Org.:: USDOE; National Natural Science Foundation of China (NNSFC); National Key Research and Development Program of China

OSTI Identifier:: 1547227

Grant/Contract Number:: AC02-76SF00515

Resource Type:: Accepted Manuscript

Journal Name:: International Journal of Minerals, Metallurgy and Materials

Additional Journal Information:: Journal Volume: 26; Journal Issue: 6; Journal ID: ISSN 1674-4799

Publisher:: Springer Verlag

Country of Publication:: United States

Language:: English

Subject:: 58 GEOSCIENCES; chromium; acid solutions; passive films; interfaces; modeling studies

Citation Formats


                    Zhang, Li-nan, Xiong, Xi-lin, Yan, Yu, Gao, Ke-wei, Qiao, Li-jie, and Su, Yan-jing. Atomic modeling for the initial stage of chromium passivation.  United States: N. p., 2019. 
        Web.  doi:10.1007/s12613-019-1803-z.

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                    Zhang, Li-nan, Xiong, Xi-lin, Yan, Yu, Gao, Ke-wei, Qiao, Li-jie, & Su, Yan-jing. Atomic modeling for the initial stage of chromium passivation.  United States.  doi:10.1007/s12613-019-1803-z.

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                    Zhang, Li-nan, Xiong, Xi-lin, Yan, Yu, Gao, Ke-wei, Qiao, Li-jie, and Su, Yan-jing. Mon .  
        "Atomic modeling for the initial stage of chromium passivation".  United States.  doi:10.1007/s12613-019-1803-z.  https://www.osti.gov/servlets/purl/1547227.

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@article{osti_1547227,

  title        = {Atomic modeling for the initial stage of chromium passivation},

  author       = {Zhang, Li-nan and Xiong, Xi-lin and Yan, Yu and Gao, Ke-wei and Qiao, Li-jie and Su, Yan-jing},

  abstractNote = {The well-known anti-corrosive property of stainless steels is largely attributed to the addition of Cr, which can assist in forming an inert film on the corroding surface. To maximize the corrosion-resistant ability of Cr, a thorough study dealing with the passivation behaviors of this metal, including the structure and composition of the passive film as well as related reaction mechanisms, is required. In this work, continuous electrochemical adsorptions of OH-groups of water molecules onto Cr terraces in acid solutions are investigated using DFT methods. Different models with various surface conditions are applied. Passivation is found to begin in the active region, and a fully coated surface mainly with oxide is likely to be the starting point of the passive region. The measured limiting potentials are in reasonable agreement with passivation potentials observed via experiment.},

  doi          = {10.1007/s12613-019-1803-z},

  journal      = {International Journal of Minerals, Metallurgy and Materials},

  number       = 6,

  volume       = 26,

  place        = {United States},

  year         = {2019},

  month        = {6}

}

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DOI: 10.1007/s12613-019-1803-z

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Title: Atomic modeling for the initial stage of chromium passivation

Abstract

Citation Formats

Passive films on stainless steels—chemistry, structure and growth journal, April 2003

Effect of microstructure evolution on corrosion of different crystal surfaces of AZ31 Mg alloy in a chloride containing solution journal, January 2012

The impedance of chromium in the active-passive transition journal, March 1972

The mechanism of atmospheric rusting and the protective amorphous rust on low alloy steel journal, January 1974

Influence of Ti, C and N concentration on the intergranular corrosion behaviour of AISI 316Ti and 321 stainless steels journal, April 2007

Theoretical Limits to the Anode Potential in Aqueous Mg–Air Batteries journal, August 2015

Conduction mechanism of the anodic film on chromium in acidic sulphate solutions journal, September 1998

Standard Electrode Potentials and Temperature Coefficients in Water at 298.15 K journal, January 1989

An overview on the passivity of metals journal, January 1990

The polarization behaviour of chromium in acidic sulphate solutions journal, January 1977

Ellipsometry and Auger Analysis of Chromium Surfaces Passivated in Acidic and Neutral Aqueous Solutions journal, January 1980

Ice nanoclusters at hydrophobic metal surfaces journal, June 2007

Effects of Cr, Cu, Ni and Ca on the corrosion behavior of low carbon steel in synthetic tap water journal, April 2005

The electrochemistry of chromium in acidic chloride solutions: Anodic dissolution and passivation journal, January 1991

The Corrosion Behavior of Polycrystalline and Single Crystal Chromium journal, January 1992

Fundamental Factors in Corrosion Control journal, April 1947

The effect of passivated potential on the passive films formed on pure chromium in borate buffer solution: Passive films formed on pure chromium journal, November 2016

An object-oriented scripting interface to a legacy electronic structure code journal, January 2002

Passivity in metals and alloys journal, January 1979

The influence of copper upon the atmospheric corrosion of iron journal, January 1987

Al–Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory journal, December 2014

Open circuit potentials of metallic chromium and austenitic 304 stainless steel in aqueous sulphuric acid solution and the influence of chloride ions on them journal, May 2008

The Study of the Passivation Films on Fe-Cr Alloys by Modulation Spectroscopy journal, January 1979

Passivation and corrosion behaviours of cobalt and cobalt–chromium–molybdenum alloy journal, September 2007

Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory journal, January 2007

Effect of alloying Cu on the corrosion resistance of stainless steels in chloride media journal, November 2001

Surface Composition of Stainless Steels during Anodic Dissolution and Passivation Studied by ESCA journal, January 1985

Special points for Brillouin-zone integrations journal, June 1976

First-principles modeling of anisotropic anodic dissolution of metals and alloys in corrosive environments journal, May 2017

Effect of oxide grain structure on the high-temperature oxidation of Cr journal, October 1975

Mechanism of anodic dissolution of iron-chromium alloys investigated by electrode impedances—I. Experimental results and reaction model journal, September 1986

Effect of Co and Ni on the corrosion behavior of low alloy steels in wet/dry environments journal, September 2000

Impedance Measurements and Analysis of the Corrosion of Chromium journal, January 1990

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals journal, March 1999

An Electrochemical and X-Ray Photoelectron Spectroscopy Study of the Passive State of Chromium journal, January 1992

First principles investigation of zinc-anode dissolution in zinc–air batteries journal, January 2013

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT journal, January 2008

XPS and STM Investigation of the Passive Film Formed on Cr(110) Single-Crystal Surfaces journal, January 1994

Passivity of chromium in sulphuric acid solutions journal, October 1993

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal, April 1990

Materials science: Share corrosion data journal, November 2015

In situ Scanning Tunneling Microscopy Study of the Structure of the Hydroxylated Anodic Oxide Film Formed on Cr(110) Single-Crystal Surfaces journal, September 1999

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode journal, November 2004

Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111) journal, November 2006

The anodic dissolution and passivation of NiCrFe alloys studied by ESCA journal, May 1992

Effect of Chromium Content on Corrosion Behaviors of Fe-9Al-30Mn-(3,5,6.5,8)Cr-1C Alloys journal, January 2007

Passive and transpassive films on FeCr alloys in acid and neutral solutions journal, January 1980

The passive state of stainless steels journal, January 1980

Inhibition of corrosion of steels with the exploitation of conducting polymers journal, March 1996

The effect of crystallographic orientation on the active corrosion of pure magnesium journal, March 2008

Li–O 2 Kinetic Overpotentials: Tafel Plots from Experiment and First-Principles Theory journal, January 2013

Anodic dissolution of chromium in acidic sulphate solutions journal, June 1985

Passive films on stainless steels—chemistry, structure and growth
journal, April 2003

Effect of microstructure evolution on corrosion of different crystal surfaces of AZ31 Mg alloy in a chloride containing solution
journal, January 2012

The impedance of chromium in the active-passive transition
journal, March 1972

The mechanism of atmospheric rusting and the protective amorphous rust on low alloy steel
journal, January 1974

Influence of Ti, C and N concentration on the intergranular corrosion behaviour of AISI 316Ti and 321 stainless steels
journal, April 2007

Theoretical Limits to the Anode Potential in Aqueous Mg–Air Batteries
journal, August 2015

Conduction mechanism of the anodic film on chromium in acidic sulphate solutions
journal, September 1998

Standard Electrode Potentials and Temperature Coefficients in Water at 298.15 K
journal, January 1989

An overview on the passivity of metals
journal, January 1990

The polarization behaviour of chromium in acidic sulphate solutions
journal, January 1977

Ellipsometry and Auger Analysis of Chromium Surfaces Passivated in Acidic and Neutral Aqueous Solutions
journal, January 1980

Ice nanoclusters at hydrophobic metal surfaces
journal, June 2007

Effects of Cr, Cu, Ni and Ca on the corrosion behavior of low carbon steel in synthetic tap water
journal, April 2005

The electrochemistry of chromium in acidic chloride solutions: Anodic dissolution and passivation
journal, January 1991

The Corrosion Behavior of Polycrystalline and Single Crystal Chromium
journal, January 1992

Fundamental Factors in Corrosion Control
journal, April 1947

The effect of passivated potential on the passive films formed on pure chromium in borate buffer solution: Passive films formed on pure chromium
journal, November 2016

An object-oriented scripting interface to a legacy electronic structure code
journal, January 2002

Passivity in metals and alloys
journal, January 1979

The influence of copper upon the atmospheric corrosion of iron
journal, January 1987

Al–Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory
journal, December 2014

Open circuit potentials of metallic chromium and austenitic 304 stainless steel in aqueous sulphuric acid solution and the influence of chloride ions on them
journal, May 2008

The Study of the Passivation Films on Fe-Cr Alloys by Modulation Spectroscopy
journal, January 1979

Passivation and corrosion behaviours of cobalt and cobalt–chromium–molybdenum alloy
journal, September 2007

Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory
journal, January 2007

Effect of alloying Cu on the corrosion resistance of stainless steels in chloride media
journal, November 2001

Surface Composition of Stainless Steels during Anodic Dissolution and Passivation Studied by ESCA
journal, January 1985

Special points for Brillouin-zone integrations
journal, June 1976

First-principles modeling of anisotropic anodic dissolution of metals and alloys in corrosive environments
journal, May 2017

Effect of oxide grain structure on the high-temperature oxidation of Cr
journal, October 1975

Mechanism of anodic dissolution of iron-chromium alloys investigated by electrode impedances—I. Experimental results and reaction model
journal, September 1986

Effect of Co and Ni on the corrosion behavior of low alloy steels in wet/dry environments
journal, September 2000

Impedance Measurements and Analysis of the Corrosion of Chromium
journal, January 1990

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999

An Electrochemical and X-Ray Photoelectron Spectroscopy Study of the Passive State of Chromium
journal, January 1992

First principles investigation of zinc-anode dissolution in zinc–air batteries
journal, January 2013

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT
journal, January 2008

XPS and STM Investigation of the Passive Film Formed on Cr(110) Single-Crystal Surfaces
journal, January 1994

Passivity of chromium in sulphuric acid solutions
journal, October 1993

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Materials science: Share corrosion data
journal, November 2015

In situ Scanning Tunneling Microscopy Study of the Structure of the Hydroxylated Anodic Oxide Film Formed on Cr(110) Single-Crystal Surfaces
journal, September 1999

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111)
journal, November 2006

The anodic dissolution and passivation of NiCrFe alloys studied by ESCA
journal, May 1992

Effect of Chromium Content on Corrosion Behaviors of Fe-9Al-30Mn-(3,5,6.5,8)Cr-1C Alloys
journal, January 2007

Passive and transpassive films on FeCr alloys in acid and neutral solutions
journal, January 1980

The passive state of stainless steels
journal, January 1980

Inhibition of corrosion of steels with the exploitation of conducting polymers
journal, March 1996

The effect of crystallographic orientation on the active corrosion of pure magnesium
journal, March 2008

Li–O ₂ Kinetic Overpotentials: Tafel Plots from Experiment and First-Principles Theory
journal, January 2013

Anodic dissolution of chromium in acidic sulphate solutions
journal, June 1985