Atomic modeling for the initial stage of chromium passivation

doi:10.1007/s12613-019-1803-z

This content will become publicly available on June 10, 2020

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.

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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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Works referenced in this record:

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

Vanderbilt, David
Physical Review B, Vol. 41, Issue 11, p. 7892-7895
DOI: 10.1103/PhysRevB.41.7892

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

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Similar Records

This content will become publicly available on June 10, 2020

Title: Atomic modeling for the initial stage of chromium passivation

Abstract

Citation Formats

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

Special points for Brillouin-zone integrations journal, June 1976

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

Special points for Brillouin-zone integrations
journal, June 1976