Equilibrium and nonequilibrium molecular dynamics simulations of heat conduction in uranium oxide and mixed uranium-plutonium oxide

研究成果: ジャーナルへの寄稿記事

16 引用 (Scopus)

抄録

The thermal conductivity of nuclear fuels such as UO2+x and (U,Pu)O2-x has been calculated by the molecular dynamics (MD) simulation in terms of oxygen stoichiometric parameter x, temperature and Pu content. In the present study, the MD calculations were carried out in both equilibrium (EMD) and nonequilibrium (NEMD) systems. In the EMD simulation, the thermal conductivity was defined as the time-integral of the correlation function of heat fluxes according to the Green-Kubo relationship. Meanwhile, in the homogeneous NEMD, it was given by the ratio of the time-averaged heat flux to the perturbed external force subjected to each particle in the simulated cell. NEMD, as compared with EMD, gave somewhat precise results efficiently. Furthermore, both MD calculations showed that the thermal conductivity of these oxide fuels decreased with increase of temperature and defects, i.e. excess oxygen or vacancy, and was rather insensitive to Pu content for the stoichiometric fuel.

元の言語英語
ページ(範囲)139-145
ページ数7
ジャーナルJournal of Nuclear Materials
376
発行部数2
DOI
出版物ステータス出版済み - 5 31 2008

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plutonium oxides
uranium oxides
Plutonium
Uranium
Heat conduction
conductive heat transfer
Oxides
Molecular dynamics
Thermal conductivity
thermal conductivity
molecular dynamics
Heat flux
heat flux
Computer simulation
Oxygen
simulation
nuclear fuels
Nuclear fuels
oxygen
Vacancies

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Materials Science(all)
  • Nuclear Energy and Engineering

これを引用

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abstract = "The thermal conductivity of nuclear fuels such as UO2+x and (U,Pu)O2-x has been calculated by the molecular dynamics (MD) simulation in terms of oxygen stoichiometric parameter x, temperature and Pu content. In the present study, the MD calculations were carried out in both equilibrium (EMD) and nonequilibrium (NEMD) systems. In the EMD simulation, the thermal conductivity was defined as the time-integral of the correlation function of heat fluxes according to the Green-Kubo relationship. Meanwhile, in the homogeneous NEMD, it was given by the ratio of the time-averaged heat flux to the perturbed external force subjected to each particle in the simulated cell. NEMD, as compared with EMD, gave somewhat precise results efficiently. Furthermore, both MD calculations showed that the thermal conductivity of these oxide fuels decreased with increase of temperature and defects, i.e. excess oxygen or vacancy, and was rather insensitive to Pu content for the stoichiometric fuel.",
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AU - Arima, Tatsumi

AU - Yamasaki, Sho

AU - Idemitsu, Kazuya

AU - Inagaki, Yaohiro

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N2 - The thermal conductivity of nuclear fuels such as UO2+x and (U,Pu)O2-x has been calculated by the molecular dynamics (MD) simulation in terms of oxygen stoichiometric parameter x, temperature and Pu content. In the present study, the MD calculations were carried out in both equilibrium (EMD) and nonequilibrium (NEMD) systems. In the EMD simulation, the thermal conductivity was defined as the time-integral of the correlation function of heat fluxes according to the Green-Kubo relationship. Meanwhile, in the homogeneous NEMD, it was given by the ratio of the time-averaged heat flux to the perturbed external force subjected to each particle in the simulated cell. NEMD, as compared with EMD, gave somewhat precise results efficiently. Furthermore, both MD calculations showed that the thermal conductivity of these oxide fuels decreased with increase of temperature and defects, i.e. excess oxygen or vacancy, and was rather insensitive to Pu content for the stoichiometric fuel.

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