Thermal conductivities of ThO2, NpO2 and their related oxides: Molecular dynamics study

Tatsumi Arima, Keita Yoshida, Taku Matsumoto, Yaohiro Inagaki, Kazuya Idemitsu

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The thermal conductivities of ThO2, NpO2, (Th, U)O2, (Th, Pu)O2 and (U, Np)O2 have been investigated by molecular dynamics (MD) simulation up to 2000 K using the Busing-Ida potential function with partial ionic charges. In the present study, the thermal conductivity was calculated mainly by the Green-Kubo formula in the equilibrium MD scheme. The thermal conductivities of above actinide dioxides decreased with the increase of temperature due to the phonon-phonon interaction (Umklapp process). Concerning the composition of solid solutions, the decrease in thermal conductivity of (Th, Pu)O2 is great as compared to other ones. Various MD calculations elucidated that this result was caused by phonon scattering by lattice defects as additives rather than the phonon-phonon interaction, and that the lattice strain dominantly contributed to it.

Original languageEnglish
Pages (from-to)175-180
Number of pages6
JournalJournal of Nuclear Materials
Volume445
Issue number1-3
DOIs
Publication statusPublished - Feb 1 2014

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Oxides
Molecular dynamics
Thermal conductivity
thermal conductivity
molecular dynamics
oxides
Actinoid Series Elements
Umklapp process
Phonon scattering
Crystal defects
Actinides
dioxides
Solid solutions
solid solutions
interactions
defects
Computer simulation
Chemical analysis
scattering
simulation

All Science Journal Classification (ASJC) codes

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

Cite this

Thermal conductivities of ThO2, NpO2 and their related oxides : Molecular dynamics study. / Arima, Tatsumi; Yoshida, Keita; Matsumoto, Taku; Inagaki, Yaohiro; Idemitsu, Kazuya.

In: Journal of Nuclear Materials, Vol. 445, No. 1-3, 01.02.2014, p. 175-180.

Research output: Contribution to journalArticle

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