Molecular dynamics simulation of zirconia-based inert matrix fuel

Tatsumi Arima, Sho Yamasaki, Satoshi Torikai, Kazuya Idemitsu, Yaohiro Inagaki, Claude Degueldre

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13 Citations (Scopus)


The structure and thermal properties of the zirconia-based inert matrix fuel were evaluated by the molecular dynamics (MD) simulations. For the yttria-stabilized zirconia doped with erbia and ceria (or plutonia), Er xYyMzZr1-x-y-zO2-(x+y)/2 (where M = Ce or Pu), the MD simulation have been performed using the Born-Mayer-Huggins interatomic potential. The lattice constant, pair-correlation function and oxygen coordination number were discussed in terms of content of tetravalent ion, Ce4+ or Pu4+. The vibration properties of constituent ions could be deduced from the phonon-level densities for Er 0.05Y0.10Ce0.10Zr0.75O 1.925 and Er0.05Y0.10Pu0.10Zr 0.75O1.925. The constant-volume heat capacity was calculated based on the harmonic oscillation model, and the dilatation contribution was evaluated from thermal expansion and bulk modulus. The constant-pressure heat capacity thus obtained from MD simulation was comparable with that estimated by Neumann-Kopp rule.

Original languageEnglish
Pages (from-to)296-303
Number of pages8
JournalJournal of Alloys and Compounds
Issue number1-2
Publication statusPublished - Aug 2 2005

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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