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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:
 [1];  [2];  [2];  [2];  [2];  [2]
  1. Univ. of Science and Technology Beijing (China); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Univ. of Science and Technology Beijing (China)
Publication Date:
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.
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.
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.
@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


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