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Examination of the impact of electron–phonon coupling on fission enhanced diffusion in uranium dioxide using classical molecular dynamics

Published online by Cambridge University Press:  10 February 2015

Jonathan L. Wormald  and
Ayman I. Hawari
Jonathan L. Wormald
Affiliation:
Department of Nuclear Engineering, North Carolina State University, Raleigh, North Carolina 27695, USA
Ayman I. Hawari*
Affiliation:
Department of Nuclear Engineering, North Carolina State University, Raleigh, North Carolina 27695, USA
*
a)Address all correspondence to this author. e-mail: ayman.hawari@ncsu.edu
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Abstract

Fission energy deposition in nuclear fuel has been experimentally observed to influence diffusion in uranium dioxide (UO2). This deposition is initially dominated by inelastic interactions with the electronic structure. Subsequently, energy is transferred to the lattice through electron–phonon (e–p) coupling resulting in a thermal spike and an associated pressure spike, which are presumed to contribute to diffusion enhancement. Molecular dynamics (MD) simulations were performed to investigate uranium diffusion enhancement in UO2 while varying the e–p coupling. The model was composed of 10 × 60 × 60 unit cells and used a Buckingham potential. A two-temperature model captured energy deposition in the electronic subsystem and its transfer to the atomic lattice. Experimentally, the fission enhanced diffusion coefficient (D*) of uranium in UO2 is observed to be athermal and proportional to fission rate density. For fission rate densities that are reported in experiment, the MD predicted D* was found to be on the order of 10−18 cm2/s, in reasonable agreement with experimental trends, and to decrease as e–p coupling was weakened.

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Articles
Information
Journal of Materials Research , Volume 30 , Issue 9: Focus Issue: Characterization and Modeling of Radiation Damage on Materials: State of the Art, Challenges, and Protocols , 14 May 2015 , pp. 1485 - 1494
Copyright
Copyright © Materials Research Society 2015 

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Footnotes

Contributing Editor: Joel Ribis

References

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