About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
Grain Boundaries, Interfaces, and Surfaces: Fundamental Structure-Property-Performance Relationships
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| Presentation Title |
Atomistic Modeling of Structure and Tritium Transport in Fe-Al-Cr Quasicrystal Phase |
| Author(s) |
Kashi N. Subedi, Krishna Chaitanya Pitike, Matthew J. Olszta, David J. Senor, Ayoub Soulami, Andrew M. Casella |
| On-Site Speaker (Planned) |
Kashi N. Subedi |
| Abstract Scope |
Aluminide coatings are integral to enhancing the performance of Tritium Producing Burnable Absorber Rods (TPBARs) by serving as an effective barrier to reduce tritium permeation through stainless steel cladding. The performance of these coatings is closely linked to their microstructure, phase composition, and elemental distribution, which directly influence tritium transport pathways.
High-resolution STEM analysis has revealed the presence of dense, equiaxed quasicrystal phase, near the coating interface. The quasicrystal phase is modeled using the quasicrystal approximant (QCA) structure with large lattice constants to accommodate the translational symmetry. In this talk, we present our recent efforts to understand the atomic-scale structure of Fe-Al-Cr QCA phase, focusing on the distribution of Fe and Cr atoms at transition metal sites by integrating machine learning-based interatomic potentials with the Metropolis Monte Carlo algorithm. We further explore the effect of varying Fe/Cr concentrations on tritium diffusion behavior within the QCA phase. |