About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Local Ordering in Materials and Its Impacts on Mechanical Behaviors, Radiation Damage, and Corrosion
|
Presentation Title |
A Percolation Model of Passivation for Binary FCC Alloys: Effects of Short Range Order |
Author(s) |
Abhinav Roy, Aden Joshua Weiser, John Cavin, Karl Sieradzki, Ian McCue, James Rondinelli |
On-Site Speaker (Planned) |
Abhinav Roy |
Abstract Scope |
Metallic alloys exhibit corrosion resistance due to the formation of a passive oxide film. In order to better understand passive film formation, it is the goal of this study to comprehend how atomistic parameters like crystal structure, alloy content, and chemical short-range order (SRO) affect the aqueous passivation in FCC binary alloys. We develop a percolation model of passivation for FCC alloys and study the behavior of critical percolation threshold, cluster size distribution, correlation length and various critical exponents by varying SRO parameters. The crossover of 2D to 3D percolation behavior is also studied, which can explain the critical amount of passivating component needed for primary passive film formation. These SRO parameters are examined for binary FCC systems by training cluster expansion models on density functional theory (DFT) calculations with the aim of applying our percolation model to practical alloy systems. [This work was supported by NSF DMR-2208865 and DMR-2208848.] |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Thin Films and Interfaces, |