JRP 07-02
Partners
ContactDr. Paul van UffelenEuropean Commission, Joint Research Center, Institute for Transuranium Elements, 76125, Karlsruhe, Germany  
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First-principles modelling of He in sustainable nuclear fuelsStatus
GoalsThe aim of the project is to calculate properties of He in perfect and defective advanced and conventional nuclear fuels including UO2, PuO2, MOX, UC, PuC, UN, PuN, ZrN, and (U,Zr)N solid solution. Several first-principles computer codes (Wien-2k, VASP, CASTEP, ABINIT) for parallel large-scale atomic/electronic structure calculations of actinides will be used for a reliable prediction of equilibrium He atom positions, migration paths, aggregation as well as incorporation, solution and migration energies in single crystals and those containing different configurations of vacancies. These theoretical simulations are necessary for the interpretation of extensive experimental data that is being obtained for UO2 single crystals in the current Actinet experimental project "A separate effects study of the behaviour of helium in uranium dioxide" JRP 05-04 (coordinated by P. Garcia) and its predecessor JRP 01-35. The primary aim of this project is to develop collaboration between the dispersed theoretical groups in Europe working on modelling of advanced nuclear fuels (extending the activities of the Theoretical user Laboratory for solid state/defects) and associated experimental groups. This will focus their activities on key problems of long term storage of nuclear fuels and will result in the development of a robust predictive capability that can be used to investigate the physics and chemistry of exotic Generation-IV fuels. Expected resultsExpected impact on applied issues in the field of nuclear fission energy The calculated He diffusion energies will be incorporated into fuel performance codes, such as TRANSURANUS (ITU), ENIGMA (BE) and METEOR/TRANSURANUS (CEA). Fuel designers and safety authorities rely heavily on this type of code to verify compliance with safety criteria for reactor operation and to predict the long time scale behaviour of fuels stored in repositories some extent for safety criteria for fuel under storage conditions. The models explaining the He behaviour peculiarity in different sustainable fuels will be developed. This permits to save both time and money for the time-consuming experiments on He properties in standard fuel under storage conditions, as well as in different materials being considered in the frame of the Generation-IV initiative. Expected impact on long term integration Benchmarking the above mentioned first principles codes will permit us to select/develop the method mostly suited for fuel modelling in the future applications. This project will therefore establish the virtual theoretical network in Europe, complementary to the Theoretical User Laboratory in the sense that the activities will be extended into the field of defects in actinides and nuclear fuels. Reports |
