Evaluation of thermal conductivity of hypostoichiometric (U, Pu)O2-x solid solution by molecular dynamics simulation at temperatures up to 2000 K

Research output: Contribution to journalArticlepeer-review

49 Citations (Scopus)


The thermal conductivities of hypostoichiometric U1-yPuyO2-x solid solutions have been investigated by the molecular dynamics (MD) simulation between 300 and 2000 K using the Born-Mayer-Huggins interatomic potential with the partially ionic model. In the present equilibrium MD system, the thermal conductivity was calculated by the time-integral of auto-correlation function of energy current based on the Green-Kubo relationship. For stoichiometric U1-yPuyO2.0 crystals (y = 0.0-0.3), the thermal conductivity was almost constant as a function of Pu content y. On the other hand, for hypostoichiometric U0.8Pu0.2O2-x solid solutions (x = 0.0-0.06), the effect of oxygen deficiency x on the thermal conductivity became larger with increasing x, and their thermal conductivities were lower than that of the stoichiometric oxide, while the temperature dependence was weakened. These results were caused by that oxygen vacancies as lattice defects disordered phonon conduction, which was elucidated by the vibration analyses, i.e. the correlation function of energy current and the phonon-level density.

Original languageEnglish
Pages (from-to)43-50
Number of pages8
JournalJournal of Alloys and Compounds
Issue number1-2
Publication statusPublished - May 18 2006

All Science Journal Classification (ASJC) codes

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

Fingerprint Dive into the research topics of 'Evaluation of thermal conductivity of hypostoichiometric (U, Pu)O<sub>2-x</sub> solid solution by molecular dynamics simulation at temperatures up to 2000 K'. Together they form a unique fingerprint.

Cite this