Molecular dynamics study on planar clustering of xenon in UO2

Details Molecular dynamics study on planar clustering of xenon in UO2 Molecular dynamics study on planar clustering of xenon in UO2

2007-03-26

arxiv.org/abs/cond-mat/0703657v1

Journal of Alloys and Compounds 457, 465 (2008)

Physics

Condensed Matter

Materials Science

16 pages, 11 figures. Journal of Alloys and Compounds (accepted)

Scientific paper

10.1016/j.jallcom.2007.03.030

Interatomic potentials of uranium dioxide are investigated on their applicability to model structural stabilities beyond fluorite phase by comparing with ab-initio results. A high pressure cotunnite phase and loosely stacking virtual crystal are involved in order to get a primary confidence for large-scale deformation modelings of UO2 under irradiation damages. The behavior of Xe atoms in UO2 fuel is studied with molecular dynamics simulations. Besides the ground state bubble geometry, we find that a planar distribution is also (meta-) stable for xenon under thermodynamic perturbations. The Xe atoms with a planar configuration are in a liquid state at a typical reactor temperature of 1000 K, which presents a modulated layer-structure near the interface with solid UO2. A planar defects loop remains after these Xe atoms are released out.

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