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First-principles study of point defects in cerium dioxide and comparison to uranium dioxide

Published online by Cambridge University Press:  23 February 2015

Lei Shi,
Emerson Vathonne,
Michel Freyss,
Marjorie Bertolus,
Vincent Oison and
Roland Hayn
Lei Shi
Affiliation:
CEA, DEN, DEC, Centre de Cadarache, 13108 Saint-Paul lez Durance, France.
Emerson Vathonne
Affiliation:
CEA, DEN, DEC, Centre de Cadarache, 13108 Saint-Paul lez Durance, France.
Michel Freyss
Affiliation:
CEA, DEN, DEC, Centre de Cadarache, 13108 Saint-Paul lez Durance, France.
Marjorie Bertolus
Affiliation:
CEA, DEN, DEC, Centre de Cadarache, 13108 Saint-Paul lez Durance, France.
Vincent Oison
Affiliation:
IM2NP, Aix-Marseille University, Marseille, France.
Roland Hayn
Affiliation:
IM2NP, Aix-Marseille University, Marseille, France.
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Abstract

Uranium dioxide, as the standard nuclear fuel in pressurized water reactors, motivates intensive research to get further insight into the link between radiation damage and microstructure evolution of the material. Cerium dioxide is often considered as a non-radioactive model material for uranium dioxide, for which the experimental study of radiation damage could be performed more easily. Using first-principles calculations based on the density functional theory (DFT) and its DFT+U variant, we compare these two oxides in terms of point defect formation.

Keywords

radiation effectsnuclear materialssimulation

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