Molecular dynamics calculations of heat conduction in actinide oxides under thermal gradient

Taku Matsumoto, Tatsumi Arima, Yaohiro Inagaki, Kazuya Idemitsu, Masato Kato, Teppei Uchida

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Thermal conductivities of UO2, PuO2 and (U0.8,Pu0.2)O2 have been investigated by non-equilibrium molecular dynamics (NEMD) simulation between 300 K and 2000 K. The thermal conductivity was directly calculated by the temperature gradient on the system according to Fourier's law in NEMD simulation. The thermal conductivity obtained from the NEMD simulation decreases with a decrease of the supercell size, which means the phonon scattering occurs at the system boundaries in the microsystem. In addition, the present NEMD simulation, as well as previous EMD simulation studies, clearly shows that the Umklapp process causes the decrease of thermal conductivity at high temperatures. When comparison is made with literature data, the calculated results obtained from the relatively small supercell are in good agreement with the measured ones for the above actinide dioxides.

Original languageEnglish
Pages (from-to)271-276
Number of pages6
JournalProgress in Nuclear Energy
Publication statusPublished - Jul 6 2015

All Science Journal Classification (ASJC) codes

  • Nuclear Energy and Engineering
  • Safety, Risk, Reliability and Quality
  • Energy Engineering and Power Technology
  • Waste Management and Disposal


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