|About this Abstract
||7th World Congress on Integrated Computational Materials Engineering (ICME 2023)
||Modeling the effects of short range order on initial passivation in binary alloys
||Alex Tai, John Cavin, Ian McCue, Karl Sieradzki
|On-Site Speaker (Planned)
The threat of corrosion to metals is a costly and dangerous problem. It is known that corrosion-resistant alloys form passive oxide films that shield the metal from the environment, but a stronger understanding of passive film formation is necessary to continue designing and modifying functional corrosion-resistant alloys. A theory of passivation based on the percolation of metal-oxygen-metal mer units has been developed for binary alloys, but Monte Carlo simulations based on this theory have assumed a regular solution model. Thus, short-range order (SRO) is not included, leading to discrepancies with experiment. In this work, we address SRO by training cluster expansion models on density functional theory calculations. Our models quickly predict the energies of mesoscale structures in the Cu-Rh system, enabling fast and accurate Monte Carlo simulations of configuration ensembles. We provide a kinetic analysis of the initial stages of passivation and compare our results with experimental observations.
||Planned: Other (describe below)