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

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Abstract

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.

Details

Original languageEnglish
Pages (from-to)66-77
JournalJournal of Nuclear Materials
Volume376
Issue number1
DOIs
Publication statusPublished - May 2008

Keywords

  • MD molecular dynamics UO2 uranium dioxide interatomic potentials

ID: 281109