Comparison of interatomic potentials for UO2 Part II: Molecular dynamics simulations

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 these perspectives, computer simulation techniques involving semi-empirical potentials can play a major role as they allow studying some of these processes separately. The range of applicability in static calculations of the available interatomic potentials for UO2 has been previously assessed by the authors. This study complements the static calculations by including dynamical simulations of the temperature evolution of different elastic properties (lattice parameter, specific heat, bulk modulus and Gruneisen parameter) and by calculations of bulk melting temperature.
    Original languageEnglish
    Pages (from-to)66-77
    JournalJournal of Nuclear Materials
    Issue number1
    StatePublished - May 2008

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