Energetic recoils in UO{sub 2} simulated using five different potentials

Journal Article · Thu May 07 00:00:00 EDT 2009 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3125967· OSTI ID:21559708

Devanathan, Ram; Jianguo, Yu; Weber, William J ^[1]

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1. Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, MS K8-87, Richland, Washington 99352 (United States)

This report presents the results of classical molecular dynamics simulations of the diffuse premelting transition, melting, and defect production by 1 keV U recoils in UO{sub 2} using five different rigid ion potentials. The experimentally observed premelting transition occurred for all five cases. For all the potentials studied, dynamic defect annealing is highly effective and is accompanied by replacement events on the anion sublattice. The primary damage state after {approx}15 ps consists of isolated Frenkel pairs and interstitial and vacancy clusters of various sizes. The average displacement energy varies from {approx}28 to {approx}83 eV and the number of Frenkel pairs is different by a factor of 3 depending on the choice of potential. The size and spatial distribution of vacancy and interstitial clusters is drastically different for the potentials studied. The results provide statistics of defect production. They point to a pressing need to determine defect formation, migration, and binding energies in UO{sub 2} from first principles and to develop reliable potentials based on this data for simulating microstructural evolution in nuclear fuel under operating conditions.

• OSTI ID: 21559708
• Journal Information: Journal of Chemical Physics, Vol. 130, Issue 17; Other Information: DOI: 10.1063/1.3125967; (c) 2009 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ANIONS
ANNEALING
BINDING ENERGY
DAMAGE
DEFECTS
FRENKEL DEFECTS
INTERSTITIALS
MELTING
MICROSTRUCTURE
MOLECULAR DYNAMICS METHOD
NUCLEAR FUELS
POTENTIALS
SIMULATION
SPATIAL DISTRIBUTION
THERMONUCLEAR REACTORS
URANIUM DIOXIDE
ACTINIDE COMPOUNDS
CALCULATION METHODS
CHALCOGENIDES
CHARGED PARTICLES
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DISTRIBUTION
ENERGY
ENERGY SOURCES
FUELS
HEAT TREATMENTS
IONS
MATERIALS
OXIDES
OXYGEN COMPOUNDS
PHASE TRANSFORMATIONS
POINT DEFECTS
REACTOR MATERIALS
URANIUM COMPOUNDS
URANIUM OXIDES
VACANCIES