Interaction between voids and grain boundaries in UO2 by molecular-dynamics simulation

Tsu Wu Chiang, Aleksandr Chernatynskiy, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

This work uses atomic-level simulations to analyze the interactions of voids with a grain boundary (GB) in UO2, the ubiquitous fuel material for light water reactors. Specifically, the high-temperature interactions of a (3 1 0) Σ5 tilt GB structure with voids of diameter 1.8 nm are analyzed. We find that the GB tends to move towards the void when they are within a few nm of each other. With increasing temperature, GB migration from greater distances toward to the void is predicted to take place. Both GB pinning to the void and void dissolution at the GB take place. The atomic-level mechanisms and the energetics associated with these processes are characterized.

Original languageEnglish (US)
Pages (from-to)53-61
Number of pages9
JournalJournal of Nuclear Materials
Volume448
Issue number1-3
DOIs
StatePublished - May 1 2014

Fingerprint

Molecular dynamics
voids
Grain boundaries
grain boundaries
molecular dynamics
Computer simulation
simulation
interactions
light water reactors
Light water reactors
dissolving
Dissolution
Temperature
temperature

All Science Journal Classification (ASJC) codes

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

Cite this

Chiang, Tsu Wu ; Chernatynskiy, Aleksandr ; Sinnott, Susan B. ; Phillpot, Simon R. / Interaction between voids and grain boundaries in UO2 by molecular-dynamics simulation. In: Journal of Nuclear Materials. 2014 ; Vol. 448, No. 1-3. pp. 53-61.
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Interaction between voids and grain boundaries in UO2 by molecular-dynamics simulation. / Chiang, Tsu Wu; Chernatynskiy, Aleksandr; Sinnott, Susan B.; Phillpot, Simon R.

In: Journal of Nuclear Materials, Vol. 448, No. 1-3, 01.05.2014, p. 53-61.

Research output: Contribution to journalArticle

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