Thermal conductivity of non-stoichiometric americium oxide: A molecular dynamics study

研究成果: ジャーナルへの寄稿学術誌査読

12 被引用数 (Scopus)

抄録

The aim of this paper is to investigate the influence of multi-valency of americium in its oxide for the lowering of the thermal conductivity and the uncertainty in measurement. In the present study, thermal conductivity of non-stoichiometric americium oxide was evaluated up to 2000 K by the non-equilibrium molecular dynamics calculations using the Born-Mayer-Huggins interatomic potential with the partially ionic model. The oxygen-to-americium ratio (O/Am) was varied from 1.6 to 1.9, which corresponded to the variation of the ratio of Am3+/Am4+. So, we prepared potential parameters for both Am3+ and Am4+. The calculated thermal conductivity of non-stoichiometric americium oxide decreased with an increase of temperature, and the degree of the temperature dependence became smaller with a decrease of the O/Am ratio. This was mainly caused by the phonon-scattering due to oxygen vacancies induced with Am3+ ions. Comparing two supercells in which (1) short-range ordered Am3+ clusters were contained and (2) Am3+ ions were randomly distributed, the thermal conductivity of the former seemed to be somewhat larger than that of the latter.

本文言語英語
ページ(範囲)3-7
ページ数5
ジャーナルJournal of Nuclear Materials
400
1
DOI
出版ステータス出版済み - 5月 1 2010

!!!All Science Journal Classification (ASJC) codes

  • 核物理学および高エネルギー物理学
  • 材料科学(全般)
  • 原子力エネルギーおよび原子力工学

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