Modeling the effect of water vapor on the interfacial behavior of high-temperature air in contact with Fe20Cr surfaces

Ariel A. Chialvo; Michael P. Brady; James R. Keiser; David R. Cole

doi:10.1016/j.scriptamat.2011.02.013

Modeling the effect of water vapor on the interfacial behavior of high-temperature air in contact with Fe20Cr surfaces

Ariel A. Chialvo, Michael P. Brady, James R. Keiser, David R. Cole

Corrosion Science & Technology

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

This work uses molecular dynamics simulation to provide an atomistic view of the contrasting interfacial behavior between high-temperature dry air and wet (10-40 vol.% water) air in contact with stainless steels. A key finding was that H₂O preferentially adsorbs and displaces oxygen at the metal-fluid interface. We also discuss how these findings are consistent with Ehlers et al. proposed competitive adsorption mechanism for the interpretation of the breakaway oxidation, and highlight their impact on other properties.

Original language	English
Pages (from-to)	1027-1030
Number of pages	4
Journal	Scripta Materialia
Volume	64
Issue number	11
DOIs	https://doi.org/10.1016/j.scriptamat.2011.02.013
State	Published - Jun 2011

Funding

This research was sponsored by the Laboratory Directed Research and Development (LDRD) Program at the Oak Ridge National Laboratory (ORNL), managed by UT-Battelle, LLC for the US Department of Energy under Contract No. DE-AC05-00OR22725 .

Keywords

Fe-Cr alloys
Metal-fluid interfacial behavior
Molecular simulation
Wet air

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10.1016/j.scriptamat.2011.02.013

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abstract = "This work uses molecular dynamics simulation to provide an atomistic view of the contrasting interfacial behavior between high-temperature dry air and wet (10-40 vol.% water) air in contact with stainless steels. A key finding was that H2O preferentially adsorbs and displaces oxygen at the metal-fluid interface. We also discuss how these findings are consistent with Ehlers et al. proposed competitive adsorption mechanism for the interpretation of the breakaway oxidation, and highlight their impact on other properties.",

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AU - Chialvo, Ariel A.

AU - Brady, Michael P.

AU - Keiser, James R.

AU - Cole, David R.

PY - 2011/6

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AB - This work uses molecular dynamics simulation to provide an atomistic view of the contrasting interfacial behavior between high-temperature dry air and wet (10-40 vol.% water) air in contact with stainless steels. A key finding was that H2O preferentially adsorbs and displaces oxygen at the metal-fluid interface. We also discuss how these findings are consistent with Ehlers et al. proposed competitive adsorption mechanism for the interpretation of the breakaway oxidation, and highlight their impact on other properties.

KW - Fe-Cr alloys

KW - Metal-fluid interfacial behavior

KW - Molecular simulation

KW - Wet air

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Modeling the effect of water vapor on the interfacial behavior of high-temperature air in contact with Fe20Cr surfaces

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