Technical Brief

A Density Functional Theory Study on the Diffusion of Fission Gas Atoms in Uranium Dioxide

[+] Author and Article Information
Qiang Zhao

School of Nuclear Science and Engineering,
North China Electric Power University,
Beijing 102206, China
e-mail: qzhao@ncepu.edu.cn

Zheng Zhang

School of Nuclear Science and Engineering,
North China Electric Power University,
Beijing 102206, China
e-mail: zzhang@ncepu.edu.cn

Xiaoping Ouyang

School of Nuclear Science and Engineering,
North China Electric Power University,
Beijing 102206, China;
Northwest Institute of Nuclear Technology,
Xi'an 710024, China;
School of Materials Science and Engineering,
Xiangtan University,
Xiangtan 411105, China
e-mail: oyxp2003@aliyun.com

1Corresponding author.

Manuscript received October 31, 2017; final manuscript received March 20, 2018; published online May 16, 2018. Assoc. Editor: Akos Horvath.

ASME J of Nuclear Rad Sci 4(3), 034503 (May 16, 2018) (5 pages) Paper No: NERS-17-1278; doi: 10.1115/1.4039885 History: Received October 31, 2017; Revised March 20, 2018

Uranium dioxide (UO2) is the typical fuel that is used in the current nuclear power plant; fission gas atoms are produced during and after the nuclear reactor operation; the fission gas atoms have a significant effect on the performance of UO2 fuel in the nuclear reactor. In this paper, we investigated the diffusion of the fission gas atoms in the UO2 fuel by using the first-principles calculation method based on the density functional theory (DFT). The results indicate that the volume of the UO2 cell increased when there is a fission gas atom enters in the UO2 supercell; the elastic properties of UO2 are in good agreement with other simulation results and experimental data and the fission gas atoms make the ductility of UO2 decreased; the fission gas atoms prefer to occupy the octahedral interstitial site (OIS) over the uranium vacancy site and the oxygen vacancy site, and the oxygen vacancy site is the most difficult occupied site due to the formation of an oxygen vacancy is more difficult than that of the uranium vacancy; the diffusion barrier of a He atom in the UO2 supercell is higher than that of an oxygen atom, that means that the diffusion of the He atom in UO2 fuel is weaker than that of the oxygen atom. Our works may shed some light on the formation mechanism of the bubbles caused by the fission gas atoms in the UO2 fuel.

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Grahic Jump Location
Fig. 1

Calculation models: (a) the unit cell of UO2, (b) a fission gas atom at the OIS, (c) a uranium atom is replaced by a fission atom, and (d) an oxygen atom is replaced by a fission gas atom

Grahic Jump Location
Fig. 2

The lattice constant of a UO2 cell with a fission gas atom, and the fission gas atom at the different sites in the UO2 cell. (a) The results get by the LDA method and (b) the results get by the GGA method.

Grahic Jump Location
Fig. 4

The diffusion barrier of an interstitial O, U, He, Br, Kr, I, and Xe atoms in UO2 from an OIS site to the nearest OIS site

Grahic Jump Location
Fig. 3

The formation energies of different fission gas atoms in the UO2 supercell: (a) the results obtained by the LDA method, and (b) the results obtained by the GGA method



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