Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the approximation of rigid ions and pair interactions (RIPI) using high-performance graphics processors (GPU). In this first article ten most recent and widely used interatomic sets of pair potentials (SPP) are assessed by reproduction of solid phase properties of uranium dioxide (UO2) - temperature dependences of the lattice constant, bulk modulus, enthalpy and heat capacity. Measurements were performed with 1 K accuracy in a wide temperature range from 300 K up to melting points. The best results are demonstrated by two recent SPPs MOX-07 and Yakub-09, which both had been fitted to the recommended thermal expansion in the range of temperatures 300-3100 K. They reproduce the experimental data better than the widely used SPPs Basak-03 and Morelon-03 at temperatures above 2500 K. © 2011 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)217-225
Number of pages9
JournalJournal of Nuclear Materials
Volume419
Issue number1-3
DOIs
Publication statusPublished - 2011

    ASJC Scopus subject areas

  • Nuclear Energy and Engineering
  • Nuclear and High Energy Physics
  • General Materials Science

    WoS ResearchAreas Categories

  • Materials Science, Multidisciplinary
  • Nuclear Science & Technology

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