4.7 Article

Atomistic simulations of void migration under thermal gradient in UO2

Journal

ACTA MATERIALIA
Volume 58, Issue 1, Pages 330-339

Publisher

PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2009.09.011

Keywords

Molecular dynamics simulation; Thermal gradient; Void migration; Uranium dioxide; Nuclear

Funding

  1. DOE/BES funded Computational Materials Science Network (CMSN) [DEAC07-05ID14517V]

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It is well known that within a few hours after startup of a nuclear reactor, the temperature gradient within a fuel element causes migration of voids/bubbles radially inwards to form a central hole. To understand the atomic processes that control this migration of voids, we performed molecular dynamics (MD) simulations on single crystal UO2 with voids of diameter 2.2 nm. An external temperature gradient was applied across the simulation cell. At the end of the simulation run, it was observed that the voids had moved towards the hot end of the simulation cell. The void migration velocity obtained from the simulations was compared with the available phenomenological equations for void migration due to different transport mechanisms. Surface diffusion of the slowest moving specie, i.e. uranium, was found to be the dominant mechanism for void migration. The contribution from lattice diffusion and the thermal stress gradient to the void migration was analyzed and found to be negligible. By extrapolation, a crossover from the surface-diffusion-con trolled mechanism to the lattice-diffusion-control led mechanism was found to occur for voids with sizes in the mu m range. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

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