Interatomic potentials for mixed oxide and advanced nuclear fuels
Abstract
We extend our recently developed interatomic potentials for UO_2 to the fuel system (U,Pu,Np)O_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.
Additional Information
© 2011 American Physical Society. Received 4 October 2010; revised 17 December 2010; published 4 March 2011. This research was supported by the US National Science Foundation through TeraGrid resources provided by NCSA under Grant No. DMR050013N, through the US Department of Energy, National Energy Research Initiative Consortium (NERI-C) Grant No. DE-FG07-07ID14893, and through the Materials Design Institute, Los Alamos National Laboratory, Contract No. 75782-001-09. Our potentials are available as a GULP library file.Attached Files
Published - Tiwary2011p13216Phys_Rev_B.pdf
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Additional details
- Eprint ID
- 23213
- Resolver ID
- CaltechAUTHORS:20110401-155348520
- DMR050013N
- NSF TeraGrid
- DE-FG07-07ID14893
- Department of Energy (DOE) National Energy Research Initiative Consortium (NERI-C)
- 75782-001-09
- Los Alamos National Laboratory Materials Design Institute
- Created
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2011-04-04Created from EPrint's datestamp field
- Updated
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2023-01-19Created from EPrint's last_modified field