First-principles calculations of the stability and incorporation of helium, xenon and krypton in uranium

B. Beeler, B. Good, Sergey Rashkeev, C. Deo, M. Baskes, M. Okuniewski

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

While metallic fuels have a long history of reactor use, their fundamental physical and thermodynamic properties are not well understood. Many metallic nuclear fuels are body-centered cubic alloys of uranium that swell under fission conditions, creating fission product gases such as helium, xenon and krypton. In this paper, helium, xenon, and krypton point defects are investigated in the α and γ phases of metallic uranium using first principles calculations. A density functional theory (DFT) framework is utilized with projector augmented-wave (PAW) pseudopotentials. Formation and incorporation energies of He, Xe, and Kr are calculated at various defect positions for the prediction of fission gas behavior in uranium. In most cases, defect energies follow a size effect, with helium incorporation and formation energies being the smallest. The most likely position for the larger Xe and Kr atoms in uranium is the substitutional site. Helium atoms are likely to be found in a wide variety of defect positions due to the comparable formation energies of all defect configurations analyzed. This is the first detailed study of the stability and incorporation of fission gases in uranium.

Original languageEnglish
Pages (from-to)2-7
Number of pages6
JournalJournal of Nuclear Materials
Volume425
Issue number1-3
DOIs
Publication statusPublished - 1 Jun 2012
Externally publishedYes

Fingerprint

Krypton
Helium
Xenon
Uranium
krypton
xenon
uranium
helium
energy of formation
fission
Defects
Gases
defects
gases
Atoms
fission products
Fission products
nuclear fuels
Nuclear fuels
helium atoms

ASJC Scopus subject areas

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

Cite this

First-principles calculations of the stability and incorporation of helium, xenon and krypton in uranium. / Beeler, B.; Good, B.; Rashkeev, Sergey; Deo, C.; Baskes, M.; Okuniewski, M.

In: Journal of Nuclear Materials, Vol. 425, No. 1-3, 01.06.2012, p. 2-7.

Research output: Contribution to journalArticle

Beeler, B. ; Good, B. ; Rashkeev, Sergey ; Deo, C. ; Baskes, M. ; Okuniewski, M. / First-principles calculations of the stability and incorporation of helium, xenon and krypton in uranium. In: Journal of Nuclear Materials. 2012 ; Vol. 425, No. 1-3. pp. 2-7.
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