About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Local Chemical Ordering and Its Impact on Mechanical Behaviors, Radiation Damage, and Corrosion
|
| Presentation Title |
First-Principles Investigation of Cluster Size Effects on Oxide Adsorption in Binary Magnetic Alloys |
| Author(s) |
Abhinav Roy, Karl Sieradzki, James Rondinelli, Ian McCue |
| On-Site Speaker (Planned) |
Abhinav Roy |
| Abstract Scope |
Recent advances in the percolation theory of passivation highlight the role of chemical short-range order (SRO) in determining the aqueous passivation behavior of binary alloys. In earlier work, we examined non-magnetic binary systems with lattice mismatch and generated SRO maps, along with corresponding percolation threshold maps incorporating both configurational and coherency strain energy contributions. In this study, we extend this approach to magnetic binary alloys by developing a cluster expansion model that captures the interplay between magnetism and strain effects on SRO. We then apply a surface cluster expansion framework to explore how the cluster size of the passivating component influences oxide adsorption, with a particular focus on the role of SRO in modulating cluster distributions. These findings offer insight into the experimentally observed reduction in the electrochemical potential of the passivation wave as the concentration of the passivating component increases. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Thin Films and Interfaces |