Interatomic potentials consistent with thermodynamics

Giovanni Bonny, Roberto C. Pasianot, Pär Olsson, Lorenzo Malerba, Dmitry Terentyev

    Research outputpeer-review


    A desirable property of interatomic potentials for atomistic simulations of microstructure evolution under irradiation is consistency with the experimental phase diagram. A methodology to fit semi-empirical potentials with this goal in mind, developed by the authors, is reviewed and discussed. The methodology is based on the coupling of the Cluster Variation Method technique, using the correlation function formalism to express energy and entropy, to other, more standard requirements. The method has been succesfully applied to the construction of an embedded-atom method (EAM) many-body potential for the FeCu system, a prototype alloy for the understanding of reactor pressure vessel steels embrittlement under irradiation. Efforts to apply a similar methodology to more challenging systems (FeCr, FeNi) required the adoption of more flexible fitting techniques, which are here discussed.
    Original languageEnglish
    Title of host publicationStructural Materials for Innovative Nuclear Systems
    Place of PublicationParis, France
    StatePublished - Jun 2008
    EventWorkshop on Structural Materials for Innovative Nuclear Systems - Karlsruhe
    Duration: 4 Jun 20076 Jun 2007

    Publication series

    NameNuclear Science


    ConferenceWorkshop on Structural Materials for Innovative Nuclear Systems

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