Calculations of thermodynamic properties of PuO2 by the first-principles and lattice vibration

Satoshi Minamoto, Masato Kato, Kenji Konashi, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)


Plutonium dioxide (PuO2) is a key compound of mixed oxide fuel (MOX fuel). To predict the thermal properties of PuO2 at high temperature, it is important to understand the properties of MOX fuel. In this study, thermodynamic properties of PuO2 were evaluated by coupling of first-principles and lattice dynamics calculation. Cohesive energy was estimated from first-principles calculations, and the contribution of lattice vibration to total energy was evaluated by phonon calculations. Thermodynamic properties such as volume thermal expansion, bulk modulus and specific heat of PuO2 were investigated up to 1500 K.

Original languageEnglish
Pages (from-to)18-20
Number of pages3
JournalJournal of Nuclear Materials
Issue number1
Publication statusPublished - 2009 Mar 15

ASJC Scopus subject areas

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


Dive into the research topics of 'Calculations of thermodynamic properties of PuO<sub>2</sub> by the first-principles and lattice vibration'. Together they form a unique fingerprint.

Cite this