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Meeting Materials Science & Technology 2020
Symposium Computation Assisted Materials Development for Improved Corrosion Resistance
Presentation Title Metal-Oxide Bond-energy Models for Bond Energies of Alloy Oxides in Corrosion
Author(s) Szu-Chia Chien, Wolfgang Windl, Gerald Frankel
On-Site Speaker (Planned) Szu-Chia Chien
Abstract Scope With the goal of developing a scienced-based approach for alloy design in corrosion applications, we herein introduce a metal-oxide bond-energy model for alloy oxides based on pure-phase bond energies and bond synergy factors that describe the effect of alloying on the bond energy between cations and oxygen. The bond energy model is parameterized for a series of binary cation-alloy oxides using density-functional theory (DFT) energies and is shown to be directly transferable to multi-component alloy oxides. We parameterized the model for alloy oxide energies in the corundum and rock salt structures using most common metal cations in stainless steels. The calculated bond energy values give sensible results in comparison to common experience, including the role of Cr in the passive-layer on Fe-Ni-Cr alloys for corrosion applications. Additionally, the bond synergy factors give insights into the mutual strengthening and weakening effects of alloying on cation-oxygen bonds.
Proceedings Inclusion? Planned: At-meeting proceedings

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Applying Machine Learning to Determine the Corrosion Resistance of Alloys
Assessing High Temperature Durability for Long-term Applications
Development of a Multiscale Corrosion Model for Valve Steels in a Gasoline Engine Environment
High Temperature Oxidation Lifetime Modeling of FeCr and NiCr Foils in Water Vapor
Introductory Comments: Computation Assisted Materials Development for Improved Corrosion Resistance
Machine Learning to Predict Cyclic Oxidation of NiCr-based alloys
Metal-Oxide Bond-energy Models for Bond Energies of Alloy Oxides in Corrosion
Simulation of Dissolution of \Gamma\Prime Precipitates in Ni-base Superalloys during Oxidation
Tailoring the Microstructure of Eutectoid Steels during Annealing for Improved Corrosion Resistance: Insights from Phase-field Simulations

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