The objective of the research proposed would be to investigate the behaviour of gaseous and volatile fission products at the atomic scale in the nuclear fuel using computer simulations. We propose to extend the scope of previous studies to their behaviour along dislocation lines and at grain boundaries. Parameters of importance are :
- the influence on the stability of the dislocation or grain boundary;
- the mobility of these elements, in order to better predict their release from the matrix and their chemical interactions with the fuel and the cladding;
- the swelling induced, being it as solute element in the matrix or solid or gaseous precipitate.
This will be considered in a first time in uranium dioxide (model compound for which more experimental data are available) for fission gases (Xe, He) and volatile products (Cs, I, Te). For the last ones, additional difficulties can potentially be encountered, since it is known e.g. that Cs could modify the valence state of U atoms from +IV to +VI.
The objective of the work performed in uranium dioxide double. On the one hand, it will generate the necessary inputs for multi-scale modeling of the fuels (up to fuel performance codes); on the other hand it will provide the basis for an extension of the study to other GEN-IV fuels, considering both oxide fuels (MOX, IMF-CERCER); as such as, on the long term, other types of compounds such as carbides and nitrides based fuels – (U,Pu)C, (U,Pu)N.
The research will be done using empirical interatomic potentials simulation techniques, which involve both classical molecular dynamics simulations, as such as advanced hyperdynamics simulations (temperature accelerated dynamics, biased potentials dynamics).
This project will fit into two EURATOM /Horizon 2020 research programmes, namely INFORMS, which will provide a large international framework for the proposed research.