Interatomic potentials for mixed oxide and advanced nuclear fuels
- Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125 (United States)
We extend our recently developed interatomic potentials for UO{sub 2} to the fuel system (U,Pu,Np)O{sub 2}. We do so by fitting against an extensive database of ab initio results as well as to experimental measurements. The applicability of these interactions to a variety of mixed environments beyond the fitting domain is also assessed. The employed formalism makes these potentials applicable across all interatomic distances without the need for any ambiguous splining to the well-established short-range Ziegler-Biersack-Littmark universal pair potential. We therefore expect these to be reliable potentials for carrying out damage simulations (and molecular dynamics simulations in general) in nuclear fuels of varying compositions for all relevant atomic collision energies.
- OSTI ID:
- 21538202
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 83, Issue 9; Other Information: DOI: 10.1103/PhysRevB.83.094104; (c) 2011 American Institute of Physics; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
ATOM COLLISIONS
INTERACTIONS
INTERATOMIC DISTANCES
MOLECULAR DYNAMICS METHOD
NEPTUNIUM OXIDES
NUCLEAR FUELS
PLUTONIUM DIOXIDE
SIMULATION
URANIUM DIOXIDE
ACTINIDE COMPOUNDS
CALCULATION METHODS
CHALCOGENIDES
COLLISIONS
DISTANCE
ENERGY SOURCES
FUELS
MATERIALS
NEPTUNIUM COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PLUTONIUM COMPOUNDS
PLUTONIUM OXIDES
REACTOR MATERIALS
TRANSURANIUM COMPOUNDS
URANIUM COMPOUNDS
URANIUM OXIDES