Migration Mechanism of Oxygen in Uranium Dioxide Doped with Zirconium

ZHANG Ruiqian; XIAO Hongxing; WANG Huan; ZHANG Zhong; ZOU Yu; ZHAN Changyong; WU Jianchun

doi:10.11804/NuclPhysRev.34.03.667

Oxygen vacancy and interstitial diffusion mechanisms in uranium dioxide doped with zirconium are investigated by the density functional theory calculations. The migration pathways and barriers are identified using the climbing-image nudge elastic band (CI-NEB) method. It is found that the vacancy migration barrier along the <100> direction decreases by about 0.40 eV, while the indirect interstitial migration barrier decreases by about 0.07 eV in the zirconium doped uranium dioxide. The oxygen vacancy migration barrier is far lower than the oxygen interstitial migration barrier in the uranium dioxide doped with zirconium. Based on the analysis of bond length of local structures during the migration of oxygen atoms, it is concluded that the lattice distortion may be responsible for the reduction of oxygen migration barrier.

Migration Mechanism of Oxygen in Uranium Dioxide Doped with Zirconium

1. National Key Laboratory for Nuclear Fuel and Materials, Nuclear Power Institute of China, Chengdu 610213, China;

2. Key Laboratory of Radiation Physics and Technology of Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China

Funds: Foundation of National Key Laboratory for Nuclear Fuel and Materials; National Natural Science Foundation of China(11405111, 11205107)

Corresponding author: 10.11804/NuclPhysRev.34.03.667

Received Date: 2016-12-08

Rev Recd Date: 2016-12-08

Publish Date: 2017-07-18

Key words:

Abstract: Oxygen vacancy and interstitial diffusion mechanisms in uranium dioxide doped with zirconium are investigated by the density functional theory calculations. The migration pathways and barriers are identified using the climbing-image nudge elastic band (CI-NEB) method. It is found that the vacancy migration barrier along the <100> direction decreases by about 0.40 eV, while the indirect interstitial migration barrier decreases by about 0.07 eV in the zirconium doped uranium dioxide. The oxygen vacancy migration barrier is far lower than the oxygen interstitial migration barrier in the uranium dioxide doped with zirconium. Based on the analysis of bond length of local structures during the migration of oxygen atoms, it is concluded that the lattice distortion may be responsible for the reduction of oxygen migration barrier.

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Reference (18)

[1]	RONDINELLA V V, WISS T. Mater Today, 2010, 13:24.
[2]	WANG H, YIN C, LIU J. J Alloys Compd, 2013, 579:305.
[3]	SONG K W, KIM S H, NA S H, et al. J Nucl Mater, 1994, 209:280.
[4]	FEINROTH H, OLDHAN G H, STIEFEL J T. IAEA, Vienna, 1963:209.
[5]	BLERBERG M L, BRMAN R M, LUSTMAN B. IAEA, Vienna, 1963:319.
[6]	ROMBERGER K A, BAES C E, STONE H H. P J Inorg Nucl Chem, 1967, 29:1619.
[7]	KULKARNI N K, KRISHNAN K, KASAR U M. J Nucl Mater, 2009, 384:81.
[8]	LAN J H, WANG L, LI S, YUAN L Y. J Appl Phys, 2013, 113:183514.
[9]	VATHONNE E, WIKTOR J, FREYSS M. J Phys Condens Mat, 2014, 26:325501.
[10]	HIGGS J D, THOMPSON W T, LEWIS B J, et al. J Nuc Mater, 2007, 366:297.
[11]	DORADO B, GARCIA P, CARLOT, et al. Phys Rev B, 2011, 83:035126.
[12]	GRIMES R W, CATLOW C R A. Phil Trans R Soc Lond A, 1991, 335:609.
[13]	KRESSE G, FÜRTHMULLER J. Phys Rev B, 1996, 54:11169.
[14]	KRESSE G, JOUBERT D. Phys Rev B, 1999, 58:1758.
[15]	HENKELMAN G, JÓNSSON H. J Chem Phys, 2000, 113:9901.
[16]	ANDERSSON D A, UBERUAGA B P, NERIKAR P V. Phys Rev B, 2011, 84:054105.
[17]	DORADO B AMADON B FREYSS M, et al. Phys Rev B, 2009, 79:235125.
[18]	LIDE D R. CRC Handbook of Chemistry and Physics[M]. 90th Edition. Boca Raton, Florida:CRC Press, 2009:9.

Migration Mechanism of Oxygen in Uranium Dioxide Doped with Zirconium

doi: 10.11804/NuclPhysRev.34.03.667

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