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

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Abstract

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.

Original languageEnglish
Pages (from-to)3-7
Number of pages5
JournalJournal of Nuclear Materials
Volume400
Issue number1
DOIs
Publication statusPublished - May 1 2010

All Science Journal Classification (ASJC) codes

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

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