Interatomic potentials for atomic-scale simulations of UO2

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Abstract

Atomic scale simulations are gaining interest in view of nuclear fuel modelling and can be considered as a complement to experiments as they permit to simulate a large variety of situation which are actually inaccessible by experimental means, e.g. when considering point defects behaviour under irradiation. Among the different techniques available, molecular dynamics and energy minimisation, both based on a description of interatomic interactions in terms of a simple effective potential (the interatomic potential), are very promising because of their capabilities regarding the system size, and the simulation length (in the case of MD). In this work we made a broad assessment of the validity of the various interatomic potentials proposed in the open literature for uranium dioxide as only very limited comparison and only partial assessment of them exists. This assessment will provide an overview of the limitations of the different potentials regarding their use for specific applications such as point defect formation and diffusion. The different quantities on which our assessment is based include static and dynamic properties: lattice properties and their evolution with temperature, melting point, and defect properties (formation and migration energies, migration path, relaxation volume, and binding energies of small clusters of defects).

Details

Original languageEnglish
Title of host publicationEnlarged Halden Programme Group Meeting - Proceedings of the Fuels & Materials Sessions
Place of PublicationHalden, Norway
Pages80-103
Volume2
Publication statusPublished - 11 Mar 2007
EventEnlarged Halden Programme Group Meeting 2007 - Instititt for energiteknikk - OECD Halden Reactor Project, Storefjell, Norway
Duration: 11 Mar 200716 Mar 2007

Publication series

NameHalden Project Report HPR
Number366

Conference

ConferenceEnlarged Halden Programme Group Meeting 2007
CountryNorway
CityStorefjell
Period2007-03-112007-03-16

Keywords

  • uranium dioxide, UO2, interatomic potential, MD, molecular dynamics, simulation

ID: 250601