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- W2071495679 abstract "Abstract 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 x Y y M z Zr 1− x − y − z O 2−( 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, Ce 4+ or Pu 4+ . The vibration properties of constituent ions could be deduced from the phonon-level densities for Er 0.05 Y 0.10 Ce 0.10 Zr 0.75 O 1.925 and Er 0.05 Y 0.10 Pu 0.10 Zr 0.75 O 1.925 . 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." @default.
- W2071495679 created "2016-06-24" @default.
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- W2071495679 date "2005-08-01" @default.
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- W2071495679 title "Molecular dynamics simulation of zirconia-based inert matrix fuel" @default.
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- W2071495679 doi "https://doi.org/10.1016/j.jallcom.2005.02.041" @default.
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