NuFuel & MMSNF 2015

First Workshop on Research into Nuclear Fuel in Europe
and Materials Modeling and Simulation for Nuclear Fuels Workshop
Karlsruhe, Germany, November 16th to 18th, 2015

Updated: Tue 08 Dec 2015, 14:27

Poster 5.1: Assessment of electronic structure methods for the investigation of nuclear fuel under irradiation: example of uranium dioxide

Marjorie Bertolus1, M. Freyss1, R. Devanathan2, Matthias Krack3
  • 1: CEA, DEN, DEC/SESC, Centre de Cadarache, F–13108 Saint Paul Lez Durance Cedex, France
  • 2: Pacific Northwest National Laboratory, MS K2–01, Richland, WA 99352, USA
  • 3: Paul Scherrer Institute, 5232 Villigen PSI, Switzerland


One challenge for the development of Gen IV nuclear reactors is to improve significantly the effectiveness of the design and selection of innovative fuels. To this aim, multiscale modelling approaches are developed to build more physically based kinetic and mechanical mesoscale models to enhance the predictive capability of fuel performance codes. Atomic scale methods, in particular electronic structure calculations, form the basis of this multiscale approach. It is therefore essential to know the accuracy of the results computed at this scale if we want to feed them into higher scale models.

Electronic structure calculation methods, especially density functional theory (DFT), have been used extensively on molecular and solid systems during the last thirty years. Numerous assessments of these methods have been performed, which show that they are powerful tools yielding precise and predictive results for a large number of solid and molecular systems, therefore contributing to the understanding of numerous phenomena. The application to nuclear materials under irradiation and especially to fuels, however, is more delicate and calls for bespoke developments. A specific assessment of the atomic scale methods for the description of nuclear fuel under irradiation is therefore necessary.

We will present the result of the extensive assessment effort of the results of state-of-the-art electronic calculations on uranium dioxide performed in the “Working Party on Multiscale Modelling of Fuels and Structural Materials for Nuclear Systems (WPMM)” of the OECD/NEA.