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 5.7: Ab initio investigation of thermodynamic properties of corrosive fission product compounds in MOX fuels

Karl Samuelsson1, Pär Olsson1, Michel Freyss2, Marjorie Bertolus2
  • 1: KTH Royal Institute of Technology, Stockholm, Sweden
  • 2: CEA, DEN, DEC, Centre de Cadarache, F–13108 Saint Paul Lez Durance Cedex, France


The ability to predict the onset and extent of internal corrosion in fuel pins is needed for safe and economical nuclear reactor operation. GERMINAL V2 is a fuel performance code developed by CEA, EDF, and Areva dedicated to simulating the behaviour of mixed oxide (MOX) fuel under irradiation in sodium cooled fast reactors (SFRs). In order to improve the current internal corrosion prediction capabilities, efforts are made to develop and implement a new model based on thermodynamic properties of compounds consisting of certain fission products suspected to play a role in the corrosion process of the cladding material. Using ab initio simulations in the framework of density functional theory, thermodynamic properties and crystal structures of binary compounds containing Te have been investigated. Special attention has been given to Fe(1.11)-Te since more data for this compound is needed in order to better describe the Fe-Te phase diagram in the range surrounding FeTe using the CALPHAD approach.