Energetics and defect clustering trends for trivalent rare earth cations substituted in UO2

J. M. Solomon, A. Navrotsky, M. Asta

Research output: Contribution to journalLetterpeer-review

5 Scopus citations

Abstract

Trends in the energetics and defect clustering tendencies for UO2 compounds substituted with trivalent rare earth cations (M3+) are investigated computationally using methods based on density functional theory. Higher energetic stability of U1-xMxO2-0.5x solid solutions relative to constituent oxides and increased preference for higher oxygen coordination around the trivalent cation are found with increasing size of the M3+ species. The implications of the computational results for the effect of trivalent fission products on oxygen ion mobility in spent fuel are discussed.

Original languageEnglish (US)
Pages (from-to)252-255
Number of pages4
JournalJournal of Nuclear Materials
Volume457
DOIs
StatePublished - Feb 2015
Externally publishedYes

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Energetics and defect clustering trends for trivalent rare earth cations substituted in UO<sub>2</sub>'. Together they form a unique fingerprint.

Cite this