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Parallel session: Materials Science
Hebel Saal
Chair: Takanari Ogata
2-29 First-principles modeling of nuclear fuels: strong 5f electron correlations and dispersive bonds
Emerson Vathonne1, Michel Freyss*1, Marjorie Bertolus1, Bernard Amadon2
1CEA, DEN, DEC, Centre de Cadarache, France, 2CEA, DAM, DIF, DPTA, France
2-30 On the peculiarities of the DFT+U approach in the simulation of uranium dioxide
Matthias Krack
Paul Scherrer Institute, Switzerland
2-31 Thermodynamic stability of UO2 surface by means of DFT+U calculations: interplay between polarity and overstoichiometry
François Bottin*1, Gérald Jomard2, Grégory Geneste1
1CEA, DAM, DIF, France, 2CEA, DEN, DEC, France
2-32 Dissolution of innovative irradiated fuels: the case of HELIOS and CONFIRM
Gaël Ménard*, Eva de Visser-Týnová
NRG, The Netherlands