Atomic modeling for the initial stage of chromium passivation

Zhang, Li-nan; Xiong, Xi-lin; Yan, Yu; Gao, Ke-wei; Qiao, Li-jie; Su, Yan-jing

doi:10.1007/s12613-019-1803-z

Title: Atomic modeling for the initial stage of chromium passivation

Journal Article · 09 June 2019 · International Journal of Minerals, Metallurgy and Materials

DOI: https://doi.org/10.1007/s12613-019-1803-z · OSTI ID:1547227

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)

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.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE; National Natural Science Foundation of China; National Key Research and Development Program of China

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1547227

Alternate ID(s):: OSTI ID: 22913971

Journal Information:: International Journal of Minerals, Metallurgy and Materials, Journal Name: International Journal of Minerals, Metallurgy and Materials Journal Issue: 6 Vol. 26; ISSN 1674-4799

Publisher:: Springer VerlagCopyright Statement

Country of Publication:: United States

Language:: English

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58 GEOSCIENCES
chromium
acid solutions
passive films
interfaces
modeling studies

Title: Atomic modeling for the initial stage of chromium passivation

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