Kinetically evolving irradiation-induced point defect clusters in UO{sub 2} by molecular dynamics simulation
- Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States)
The evolution of irradiation-induced point defects in UO{sub 2} is captured in molecular dynamics simulations. The approach used circumvents their creation during the ballistic phase of a traditional collision-cascade molecular dynamics simulation but rather focuses on their kinetic evolution. The simulations reveal that in the absence of defects on the cation sublattice, the defects initially present on the anion sublattice recombine and annihilate completely during equilibration. However, in the simultaneous presence of defects on both sublattices, Schottky defects are formed, thereby sequestering the oxygen vacancies. The resulting excess oxygen interstitials form cuboctahedral clusters, whose existence has previously been identified experimentally but whose generation mechanism has not been determined. It is concluded that the cation sublattice is primarily responsible for the radiation tolerance or intolerance of the material.
- OSTI ID:
- 21294335
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 80, Issue 10; Other Information: DOI: 10.1103/PhysRevB.80.104107; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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