Kinetic Monte Carlo Modelling of Nano-oxide Precipitation and its Associated Stability under Neutron Irradiation for the Fe-Ti-Y-O system
arxiv(2022)
摘要
While developing nuclear materials, predicting their behavior under long-term
irradiation regimes spanning decades poses a significant challenge. We
developed a novel Kinetic Monte Carlo (KMC) model to explore the precipitation
behavior of Y-Ti-O oxides along grain boundaries within nanostructured ferritic
alloys (NFA). This model also assessed the response of the oxides to neutron
irradiation, even up simulated radiation damage levels in the desired long dpa
range for reactor components. Our simulations investigated how temperature and
grain boundary sinks influenced the oxide characteristics of a 12YWT-like alloy
during heat treatments at 1023 K, 1123 K, and 1223 K. The oxide characteristics
observed in our simulations were in good agreement with existing literature.
Furthermore, the impact of grain boundaries on precipitation was found to be
minimal. The resulting oxide configurations and positions were used in
subsequent simulations that exposed them to simulated neutron irradiation to a
total accumulated dose of 8 dpa at three temperatures: 673 K, 773 K, and 873 K,
and at dose rates of 10^(-3), 10^(-4), and 10^(-5) dpa/s. This demonstrated the
expected inverse relationship between oxide size and dose rate. In a long-term
irradiation simulation at 873 K and 10^(-3) dpa/s was taken out to 66 dpa and
found the oxides in the vicinity of the grain boundary were more susceptible to
dissolution. Additionally, we conducted irradiation simulations of a 14YWT-like
alloy to reproduce findings from neutron irradiation experiments. The larger
oxides in the 14YWT-like alloy did not dissolve and displayed stability similar
to the experimental results.
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