|About this Abstract
||Materials Science & Technology 2020
||Computation Assisted Materials Development for Improved Corrosion Resistance
||Metal-Oxide Bond-energy Models for Bond Energies of Alloy Oxides in Corrosion
||Szu-Chia Chien, Wolfgang Windl, Gerald Frankel
|On-Site Speaker (Planned)
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.
||Planned: At-meeting proceedings