About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials Kinetics and Mechanisms Under External Forcing-Driven Conditions
|
| Presentation Title |
Atomistic Insights into Configurational Evolution and Mobility of Dumbbell Interstitials in Fe-Cr Alloys |
| Author(s) |
Yasir Mahmood, Mathew M. Swisher, Jia-Hong Ke |
| On-Site Speaker (Planned) |
Yasir Mahmood |
| Abstract Scope |
Accurate prediction of radiation-induced segregation in structural alloys hinges on the availability of species-specific transport coefficients. While molecular dynamics (MD) simulations converge relatively quickly for diagonal transport terms, cross-species coupling terms remain challenging to evaluate owing to slow statistical convergence. In this work, we present a path-resolved MD framework for calculating self-interstitial mediated transport in Fe-Cr alloys. Our approach focuses on atoms dynamically disturbed by the defect's motion, rather than averaging over the entire system enabling rapid convergence in the calculation of both diagonal and off-diagonal transport coefficients. Additionally, we track the evolving chemical identity of the migrating dumbbell as a function of temperature and alloy composition. This characterization enables us to resolve the contributions of different dumbbell types to atomic transport. We find that the frequency of chemical transitions is strongly correlated with temperature and local Cr concentration, directly influencing the effective coupling terms in the transport matrix. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Nuclear Materials, Modeling and Simulation |