Comparison of interatomic potentials for UO2. Part I: Static calculations

Kevin Govers, Sergei Lemehov, Marc Hou, Marc Verwerft

    Research outputpeer-review


    An improved knowledge of nuclear fuel can be gained from a better description of atomic-scale processes such as point defects behaviour under irradiation. In this perspective the different techniques involving interatomic potentials can play a major role as they permit to simulate such mechanisms at the atomic scale. In this article we will assess the range of applicability of the available interatomic potentials for UO2 by static calculations. Lattice properties have been envisaged, together with defect properties: the formation and activation energies of vacancies and interstitials, the binding energy of small clusters of these defects and the volume change associated with them.
    Original languageEnglish
    Pages (from-to)161-177
    JournalJournal of Nuclear Materials
    Issue number1-2
    StatePublished - 30 Jun 2007

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