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 journalArticlepeer-review

5 Scopus citations


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
StatePublished - 2013

All Science Journal Classification (ASJC) codes

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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