Atomic diffusion mechanism of Xe in UO2

Younsuk Yun; Hanchul Kim; Heemoon Kim; Kwangheon Park

doi:10.1016/j.jnucmat.2008.04.013

Atomic diffusion mechanism of Xe in UO₂

Younsuk Yun
, Hanchul Kim
, Heemoon Kim
, Kwangheon Park

Research output: Contribution to journal › Article › peer-review

79 Citations (Scopus)

Abstract

We have investigated vacancy-assisted diffusion of Xe in uranium dioxide (UO₂) calculating incorporation, binding, and migration energies. All the energy values have been obtained using the density functional theory (DFT) within the generalized gradient approximation (GGA) and the projector-augmented-wave (PAW) method. Considering spin-polarization effect, we find that the computed migration energy is reduced by and agrees well with experimental data compared to those obtained from non-magnetic calculations. We also find that an oxygen vacancy lowers the migration energy of a uranium vacancy by about 1 eV, enhancing an effective movement of vacancy clusters consisting of both uranium and oxygen vacancies. Furthermore, the strain energy of Xe is large enough to contribute to the clustering of vacancies making it the driving force for the vacancy-assisted diffusion of Xe in UO₂. In summary all the calculated results suggest that the trivacancy is a major diffusion pathway of Xe in UO₂.

Original language	English
Pages (from-to)	40-44
Number of pages	5
Journal	Journal of Nuclear Materials
Volume	378
Issue number	1
DOIs	https://doi.org/10.1016/j.jnucmat.2008.04.013
Publication status	Published - 15 Aug 2008

Bibliographical note

Funding Information:
We gratefully acknowledge discussions with P.M. Oppeneer, L. Werme, and P. Panchmatia. Computer time granted by the Swedish National Infrastructure for Computing (SNIC) is acknowledged. This work was supported by the Korea Research Foundation Grant funded by the Korean Government (MOEHRD) (KRF-2007-35-D00283).

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title = "Atomic diffusion mechanism of Xe in UO2",

abstract = "We have investigated vacancy-assisted diffusion of Xe in uranium dioxide (UO2) calculating incorporation, binding, and migration energies. All the energy values have been obtained using the density functional theory (DFT) within the generalized gradient approximation (GGA) and the projector-augmented-wave (PAW) method. Considering spin-polarization effect, we find that the computed migration energy is reduced by and agrees well with experimental data compared to those obtained from non-magnetic calculations. We also find that an oxygen vacancy lowers the migration energy of a uranium vacancy by about 1 eV, enhancing an effective movement of vacancy clusters consisting of both uranium and oxygen vacancies. Furthermore, the strain energy of Xe is large enough to contribute to the clustering of vacancies making it the driving force for the vacancy-assisted diffusion of Xe in UO2. In summary all the calculated results suggest that the trivacancy is a major diffusion pathway of Xe in UO2.",

author = "Younsuk Yun and Hanchul Kim and Heemoon Kim and Kwangheon Park",

note = "Funding Information: We gratefully acknowledge discussions with P.M. Oppeneer, L. Werme, and P. Panchmatia. Computer time granted by the Swedish National Infrastructure for Computing (SNIC) is acknowledged. This work was supported by the Korea Research Foundation Grant funded by the Korean Government (MOEHRD) (KRF-2007-35-D00283).",

year = "2008",

month = aug,

day = "15",

doi = "10.1016/j.jnucmat.2008.04.013",

language = "English",

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T1 - Atomic diffusion mechanism of Xe in UO2

AU - Yun, Younsuk

AU - Kim, Hanchul

AU - Kim, Heemoon

AU - Park, Kwangheon

N1 - Funding Information: We gratefully acknowledge discussions with P.M. Oppeneer, L. Werme, and P. Panchmatia. Computer time granted by the Swedish National Infrastructure for Computing (SNIC) is acknowledged. This work was supported by the Korea Research Foundation Grant funded by the Korean Government (MOEHRD) (KRF-2007-35-D00283).

PY - 2008/8/15

Y1 - 2008/8/15

N2 - We have investigated vacancy-assisted diffusion of Xe in uranium dioxide (UO2) calculating incorporation, binding, and migration energies. All the energy values have been obtained using the density functional theory (DFT) within the generalized gradient approximation (GGA) and the projector-augmented-wave (PAW) method. Considering spin-polarization effect, we find that the computed migration energy is reduced by and agrees well with experimental data compared to those obtained from non-magnetic calculations. We also find that an oxygen vacancy lowers the migration energy of a uranium vacancy by about 1 eV, enhancing an effective movement of vacancy clusters consisting of both uranium and oxygen vacancies. Furthermore, the strain energy of Xe is large enough to contribute to the clustering of vacancies making it the driving force for the vacancy-assisted diffusion of Xe in UO2. In summary all the calculated results suggest that the trivacancy is a major diffusion pathway of Xe in UO2.

AB - We have investigated vacancy-assisted diffusion of Xe in uranium dioxide (UO2) calculating incorporation, binding, and migration energies. All the energy values have been obtained using the density functional theory (DFT) within the generalized gradient approximation (GGA) and the projector-augmented-wave (PAW) method. Considering spin-polarization effect, we find that the computed migration energy is reduced by and agrees well with experimental data compared to those obtained from non-magnetic calculations. We also find that an oxygen vacancy lowers the migration energy of a uranium vacancy by about 1 eV, enhancing an effective movement of vacancy clusters consisting of both uranium and oxygen vacancies. Furthermore, the strain energy of Xe is large enough to contribute to the clustering of vacancies making it the driving force for the vacancy-assisted diffusion of Xe in UO2. In summary all the calculated results suggest that the trivacancy is a major diffusion pathway of Xe in UO2.

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DO - 10.1016/j.jnucmat.2008.04.013

M3 - Article

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SN - 0022-3115

VL - 378

SP - 40

EP - 44

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

IS - 1

ER -

Atomic diffusion mechanism of Xe in UO₂

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