Oxygen transport in off-stoichiometric uranium dioxide mediated by defect clustering dynamics

The Journal of Chemical Physics
Jianguo YuTodd R Allen

Abstract

Oxygen transport is central to many properties of oxides such as stoichiometric changes, phase transformation, and ionic conductivity. In this paper, we report a mechanism for oxygen transport in uranium dioxide (UO2) in which the kinetics is mediated by defect clustering dynamics. In particular, the kinetic Monte Carlo method has been used to investigate the kinetics of oxygen transport in UO2 under the condition of creation and annihilation of oxygen vacancies and interstitials as well as oxygen interstitial clustering, with variable off-stoichiometry and temperature conditions. It is found that in hypo-stoichiometric UO(2-x), oxygen transport is well described by the vacancy diffusion mechanism while in hyper-stoichiometric UO(2+x), oxygen interstitial cluster diffusion contributes significantly to oxygen transport kinetics, particularly at high temperatures and high off-stoichiometry levels. It is also found that di-interstitial clusters and single interstitials play dominant roles in oxygen diffusion while other larger clusters have negligible contributions. However, the formation, coalescence, and dissociation of these larger clusters indirectly affects the overall oxygen diffusion due to their interactions with mono and ...Continue Reading

References

Oct 27, 2004·Inorganic Chemistry·Steven D ConradsonVincenzo V Rondinella
Jul 14, 2009·Inorganic Chemistry·Lionel DesgrangesGilbert Calvarin
Aug 24, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Haixuan XuRoger E Stoller
Nov 28, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Xian-Ming BaiTodd R Allen
Jul 16, 2013·Physical Review Letters·Haixuan XuDmitry Terentyev

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Citations

Oct 17, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Raoul Ngayam-HappyAndreas Pautz
Jul 29, 2021·Physical Chemistry Chemical Physics : PCCP·Heonjae JeongEdmund G Seebauer
Nov 1, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Joanne E StubbsPeter J Eng

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