| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Local Chemical Ordering and Its Impact on Mechanical Behaviors, Radiation Damage, and Corrosion
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| Presentation Title |
First-principles investigation of short-range order in binary alloys and its effect on percolation and passivation |
| Author(s) |
Abhinav Roy, Karl Sieradzki, James M Rondinelli, Ian Daniel McCue |
| On-Site Speaker (Planned) |
Abhinav Roy |
| Abstract Scope |
Recent developments in the percolation theory of passivation have shown that chemical short-range order (SRO) affects the aqueous passivation behavior of binary alloys. However, there has been no systematic exploration to quantify these SRO effects on percolation in binary alloys and the related passivation behavior. In this study, we calculate the Warren-Cowley SRO parameters from first principles by training cluster expansion models for a set of binary FCC and BCC alloys. Using the calculated SRO parameters, we discuss the parameterization of the percolation crossover model of passivation by analyzing the percolation threshold variation with SRO parameters. Finally, we develop SRO maps over a range of composition and temperature, demarcating regions of positive and negative Warren-Cowley SRO parameters. When coupled with the percolation crossover model, such SRO maps can directly inform about the passive film formation behavior of binary alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Nanotechnology |