論文

査読有り
2015年5月

First-Principles Calculation of Phonon and Schottky Heat Capacities of Plutonium Dioxide

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
  • Nakamura, Hiroki
  • ,
  • Machida, Masahiko
  • ,
  • Kato, Masato

84
5
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.7566/JPSJ.84.053602
出版者・発行元
PHYSICAL SOC JAPAN

Plutonium dioxide (PuO2) is a key ingredient of mixed oxide (MOX) and advanced nuclear fuels. Its thermophysical data is crucial in understanding the high-temperature behaviors of nuclear fuels. In particular, the high-temperature heat capacity is of great importance for their safety and performance analyses. Here, we evaluate the main contributions to the heat capacity of PuO2 from 0 to 1400K through suitable first-principles calculations. Consequently, we successfully obtain a temperature dependence in good agreement with experimental measurements. This success mainly results from accurate calculations of the Schottky heat capacity caused by the excited levels of f-electrons of Pu. Our calculations resolve the mystery of why previous works failed to reproduce the measurement data. This study extends the possibility of performing simulation-based nuclear-fuel research instead of difficult measurements.


リンク情報
DOI
https://doi.org/10.7566/JPSJ.84.053602
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000353646600001&DestApp=WOS_CPL