About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
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Symposium
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Computational Thermodynamics and Kinetics
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Presentation Title |
Modeling Delayed-onset Kinetics of Materials Used in Nuclear Power Applications Using Atomistic Simulations |
Author(s) |
Laurent Karim Béland, Cong Dai, Peyman Saidi, Eric Nicholson, Yu Luo, Chandra Singh, Mark Daymond, Zhongwen Yao |
On-Site Speaker (Planned) |
Laurent Karim Béland |
Abstract Scope |
Numerous effects of neutron irradiation on structural materials are characterized by an incubation period. Two such examples include breakaway irradiation-induced growth in Zr alloys and irradiation-induced dissolution of Ni(3)Al precipitates in X-750 alloys. In Zr, a minimal dose must be applied before observing breakaway growth. In X-750, an order-disorder transition is observed after a critical dose is applied; notably, this dose depends on temperature and He content.
We present atomistic simulations that capture the delayed-onset kinetics characterizing both these processes. In Zr, we show collision cascades overlapping with prismatic vacancy loops present in high-enough density can initiate transformation of prismatic loops into basal loops, enabling break-away growth. In X-750, we combine density functional theory, molecular dynamics, the Activation Relaxation Technique nouveau, and rate-theory in order to predict the effect of temperature and He on the order-disorder transition in neutron-irradiated X-750. Surprinsingly, the presence of He delays the order-disorder transition. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Nuclear Materials |