First principles calculations for defects in U

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

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

Uranium (U) exhibits a high temperature body-centered cubic (bcc) allotrope that is often stabilized by alloying with transition metals such as Zr, Mo, and Nb for technological applications. One such application involves U-Zr as nuclear fuel, where radiation damage and diffusion (processes heavily dependent on point defects) are of vital importance. Several systems of U are examined within a density functional theory framework utilizing projector augmented wave pseudopotentials. Two separate generalized gradient approximations of the exchange-correlation are used to calculate defect properties and are compared. The bulk modulus, the lattice constant, and the Birch-Murnaghan equation of state for the defect free bcc uranium allotrope are calculated. Defect parameters calculated include energies of formation of vacancies in the α and γ allotropes, as well as self-interstitials, Zr interstitials, and Zr substitutional defects for the γ allotrope. The results for vacancies agree very well with experimental and previous computational studies. The most probable self-interstitial site in γ -U is the (110) dumbbell, and the most probable defect location for dilute Zr in γ -U is the substitutional site. This is the first detailed study of self-defects in the bcc allotrope of U and also the first comprehensive study of dilute Zr defects in γ -U.

Original languageEnglish
Article number505703
JournalJournal of Physics Condensed Matter
Volume22
Issue number50
DOIs
Publication statusPublished - 22 Dec 2010
Externally publishedYes

Fingerprint

Uranium
Betula
Defects
defects
Body Temperature
Metals
interstitials
Radiation
uranium
Vacancies
nuclear fuels
Radiation damage
Nuclear fuels
energy of formation
Point defects
projectors
bulk modulus
radiation damage
Equations of state
Alloying

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)

Cite this

First principles calculations for defects in U. / Beeler, B.; Good, B.; Rashkeev, Sergey; Deo, C.; Baskes, M.; Okuniewski, M.

In: Journal of Physics Condensed Matter, Vol. 22, No. 50, 505703, 22.12.2010.

Research output: Contribution to journalArticle

Beeler, B. ; Good, B. ; Rashkeev, Sergey ; Deo, C. ; Baskes, M. ; Okuniewski, M. / First principles calculations for defects in U. In: Journal of Physics Condensed Matter. 2010 ; Vol. 22, No. 50.
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