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Meeting 2019 TMS Annual Meeting & Exhibition
Symposium Coatings and Surface Engineering for Environmental Protection
Presentation Title C-2: A Study of Cl Adsorption on Hydroxylated Cr2O3 Passive Film Using Density Functional Theory(DFT)
Author(s) Kofi Oware Sarfo, Pratik Vinod Murkute, Burkan O. Isgor, Yongfeng Zhang, Julie D. Tucker, Líney Árnadóttir
On-Site Speaker (Planned) Kofi Oware Sarfo
Abstract Scope The passivated film of metal oxides (e.g. Cr2O3) is critical to the corrosion resistance of stainless steels. Chlorides (Cl), often present in the water chemistries surrounding stainless steel can lead to a breakdown of the oxide film. Here, we examine the interactions of Cl and adsorbed water with α-Cr2O3(0001) using DFT to understand these breakdown mechanisms. Interactions of Cl with different α-Cr2O3(0001) terminations with and without implicit water solvent were calculated. The inclusion of implicit water increases Cl-surface interactions with the Cr and Cr=O terminations but the inclusion of implicit water decreases the Cl interactions with the O-terminated surface. This is because the O-terminated surface is slightly more stabilized by the implicit solvent than Cr or Cr=O terminations. To better represent the surface in aqueous solution, the substitution and insertion of Cl into a degree of hydroxylation on Cr2O3 surface is studied, to examine the initiation of localized corrosion.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

C-10: The Effects of Addition of TiO2 Nanoparticles on the Corrosion and Tribological Performance of the Thermally Spared Aluminum Coatings
C-11: The Effect of α-αʹ Phase Separation due to Thermal Aging on Corrosion Behavior of Duplex Stainless Steels
C-12: Towards Novel Structural Material Candidates for Application in Liquid Metals: A Behavior of Nb, Ti-V and Fe-Cr-Al Alloys in Pb and Pb-Bi Eutectic
C-2: A Study of Cl Adsorption on Hydroxylated Cr2O3 Passive Film Using Density Functional Theory(DFT)
C-3: Ceramic Materials as Corrosion Protective Agents for Urethanic Films on Steel ABNT 1020 Fosphotated
C-4: Corrosion Behavior of Aluminum Alloy AA7075 Cold Sprayed Coatings
C-5: Localized Corrosion Behaviour of AA7150 after Ultrasonic Shot Peening: Corrosion Depth vs. Impact Energy
C-6: Mechanisms of Oxidation of Pure and Si-segregated α-Ti Surfaces
C-7: Mechanistic Understanding of Corrosion-inhibition in Graphene/Polyetherimide Nanocomposites: From Tortuosity to Galvanic Corrosion
C-8: Salt Test Methods and Controls as a Study of Corrosion in Polluted Areas
C-9: Study of Mechanisms of Cobalt Electrodeposition by Means of Potentiodynamic Polarization Curves
Characterizing High-temperature Asphaltene Fouling and Corrosion of Ferrous Alloys
Coating Performance and Atmospheric Corrosion Measurements
Comparing the Corrosion Resistance Imparted by a Polyetherimide Coating on Magnesium and Steel
Corrosion Performance of Polymer Nanocomposite Coatings on Aluminum Alloy in Saline Environment
Corrosion Phenomena in Powder-processed Icosahedral-phase-strengthened Aluminum Alloys
Corrosion Properties of Steel Sheet with Zinc-base Alloyed Coatings
Corrosion Study of Cu-Ag Alloy in the Presence of Benzotriazole Inhibitor
Corrosion Test Methods for New Materials and Mixed Material Assemblies
Design and Performance of REACH-compliant Coating Systems for Aerospace Applications
Diamond-like Carbon Coating for Drill Collars – Test Experiences
Effect and Role of Alloyed Nb on the Air Oxidation Behaviour of Ni-Cr-Fe Alloys at 1000 °C
Effect of Aluminizing on Cyclic Oxidation Behavior of 304H Stainless Steel at 650oC in Dry/Wet Air
Effect of Nickel Content on Mechanical Property and Corrosion Behaviour of Nickel-aluminium Bronze
Fabrication and Characterization of Cold Sprayed Coating for Highly Corrosive High Temperature Conditions
Improvement of the High Temperature Oxidation Behavior of Ni-alloys by a Combined Al- Plus F-treatment
Influence of Aluminum Concentration in Zinc Bath on Galvanizing Behavior of a Dual Phase High Strength Steel
Investigating the Electrical Restance (ER) Technique for In-situ Structural Alloy Corrosion Monitoring within Supercritical CO2 Power Cycles
Investigation of Self-healing Properties of Cerium-based Conversion Coatings on Mg Alloys
New Accelerated Corrosion Test Methods for Atmospheric Corrosion on Aluminum Aircraft
Novel Amorphous Thermal Sprayed Coatings
Protective Coating for Nuclear Fuel Claddings
Recent Innovations in Electrodeposited Coatings
Seawater Corrosion Results for 11 Alloys Tested at the TAMUG Boat Basin Site

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