Role of electronic effects on the incorporation of Cr at a Σ5 grain boundary in UO2

Minki Hong, Blas P. Uberuaga, David A. Andersson, Christopher R. Stanek, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Due to the important role of microstructure on nuclear fuel performance, it is desirable to obtain improved control of fuel microstructure. For example, Cr2O3 has been used as a grain growth promoter during the sintering of UO2; however, the influence of Cr incorporation on the bonding within the grain boundary is not well understood. Here, we quantify the energetics associated with Cr incorporation and segregation in a model UO 2 system with a Σ5 symmetric tilt grain boundary using density functional theory calculations. The results indicate that Cr prefers to reside in a U substitutional site and segregate to the grain boundary. The Bader charge analysis and the charge density difference analyses confirm that Cr forms bonds with neighboring O atoms that weaken the ionic nature of adjacent U-O bonds, especially when it occupies U substitutional site at the grain boundary. The implications of these findings for the usage of Cr2O3 as a growth promoter are discussed.

Original languageEnglish (US)
Pages (from-to)29-33
Number of pages5
JournalComputational Materials Science
Volume78
DOIs
StatePublished - Jun 24 2013

Fingerprint

Grain Boundary
Grain boundaries
grain boundaries
Electronics
electronics
Promoter
Microstructure
Charge
Grain Growth
microstructure
Sintering
nuclear fuels
Nuclear fuels
Segregation
Tilt
Charge density
Grain growth
Density Functional
Density functional theory
sintering

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Hong, Minki ; Uberuaga, Blas P. ; Andersson, David A. ; Stanek, Christopher R. ; Phillpot, Simon R. ; Sinnott, Susan B. / Role of electronic effects on the incorporation of Cr at a Σ5 grain boundary in UO2. In: Computational Materials Science. 2013 ; Vol. 78. pp. 29-33.
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abstract = "Due to the important role of microstructure on nuclear fuel performance, it is desirable to obtain improved control of fuel microstructure. For example, Cr2O3 has been used as a grain growth promoter during the sintering of UO2; however, the influence of Cr incorporation on the bonding within the grain boundary is not well understood. Here, we quantify the energetics associated with Cr incorporation and segregation in a model UO 2 system with a Σ5 symmetric tilt grain boundary using density functional theory calculations. The results indicate that Cr prefers to reside in a U substitutional site and segregate to the grain boundary. The Bader charge analysis and the charge density difference analyses confirm that Cr forms bonds with neighboring O atoms that weaken the ionic nature of adjacent U-O bonds, especially when it occupies U substitutional site at the grain boundary. The implications of these findings for the usage of Cr2O3 as a growth promoter are discussed.",
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Role of electronic effects on the incorporation of Cr at a Σ5 grain boundary in UO2. / Hong, Minki; Uberuaga, Blas P.; Andersson, David A.; Stanek, Christopher R.; Phillpot, Simon R.; Sinnott, Susan B.

In: Computational Materials Science, Vol. 78, 24.06.2013, p. 29-33.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Role of electronic effects on the incorporation of Cr at a Σ5 grain boundary in UO2

AU - Hong, Minki

AU - Uberuaga, Blas P.

AU - Andersson, David A.

AU - Stanek, Christopher R.

AU - Phillpot, Simon R.

AU - Sinnott, Susan B.

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AB - Due to the important role of microstructure on nuclear fuel performance, it is desirable to obtain improved control of fuel microstructure. For example, Cr2O3 has been used as a grain growth promoter during the sintering of UO2; however, the influence of Cr incorporation on the bonding within the grain boundary is not well understood. Here, we quantify the energetics associated with Cr incorporation and segregation in a model UO 2 system with a Σ5 symmetric tilt grain boundary using density functional theory calculations. The results indicate that Cr prefers to reside in a U substitutional site and segregate to the grain boundary. The Bader charge analysis and the charge density difference analyses confirm that Cr forms bonds with neighboring O atoms that weaken the ionic nature of adjacent U-O bonds, especially when it occupies U substitutional site at the grain boundary. The implications of these findings for the usage of Cr2O3 as a growth promoter are discussed.

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