| About this Abstract |
| Meeting |
Materials in Nuclear Energy Systems (MiNES) 2021
|
| Symposium
|
Materials in Nuclear Energy Systems (MiNES) 2021
|
| Presentation Title |
Point Defect Evolution under Irradiation: Finite Size Effects and Spatio-temporal Correlations |
| Author(s) |
Enrique Martinez Saez, Frederic Soisson, Maylise Nastar |
| On-Site Speaker (Planned) |
Enrique Martinez Saez |
| Abstract Scope |
We show a large discrepancy in the defect concentrations between standard rate theory (SRT) and the atomistic kinetic Monte Carlo (AKMC) when the average number of defects in the AKMC simulation box is close or lower than one. The reason is that AKMC naturally captures strong space and time correlations between vacancies and interstitials generated by the finite size of the periodic simulation box. These correlations strongly affect the recombination rate and the point defect concentrations but SRT fails to predict them. We introduce a Correlated Pair Theory (CPT) which fully takes into account the correlations between vacancy and interstitial pairs and predicts point defect concentrations in good agreement with AKMC simulations. Inversely, we show here that the CPT can be used to modify the elimination rates in the AKMC simulations, so as to yield point defect concentrations in agreement with SRT. |
| Proceedings Inclusion? |
Undecided |