Atomistic study of stability of xenon nanoclusters in uranium oxide
- DEN, Service de Chimie Physique, CEA, F-91191 Gif-sur-Yvette (France)
- DEN, Service d'Etudes et de Simulation du Comportement des Combustibles, CEA, F-13108 Saint-Paul lez Durance (France)
Density-functional theory calculations of the xenon incorporation energies in point defects in urania have been done in order to fit empirical potentials. With this set of parameters, we have considered the incorporation of xenon in small and extended defects such as planar interstitials, grain boundaries, faceted, and spherical voids. The results show that xenon atoms are more likely to aggregate than to be homogeneously distributed in the urania grains. SIGMA5 grain boundary and spherical shape voids are the most favorable defects of xenon atom incorporation. The presence of xenon atoms in nanovoids affects their shape. The energy gain to aggregate xenon atoms into clusters saturates for cluster sizes of about 15-20 Schottky defects. This demonstrates that medium size defects are just as favorable as big size defects for xenon incorporation.
- OSTI ID:
- 21366813
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 81, Issue 17; Other Information: DOI: 10.1103/PhysRevB.81.174111; (c) 2010 The American Physical Society; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ATOMIC CLUSTERS
ATOMS
DENSITY FUNCTIONAL METHOD
GRAIN BOUNDARIES
INTERSTITIALS
NANOSTRUCTURES
POINT DEFECTS
SCHOTTKY DEFECTS
SPHERICAL CONFIGURATION
STABILITY
URANIUM OXIDES
VOIDS
XENON
ACTINIDE COMPOUNDS
CALCULATION METHODS
CHALCOGENIDES
CONFIGURATION
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELEMENTS
FLUIDS
GASES
MICROSTRUCTURE
NONMETALS
OXIDES
OXYGEN COMPOUNDS
RARE GASES
URANIUM COMPOUNDS
VACANCIES
VARIATIONAL METHODS