Tiwary, Pratyush and van de Walle, Axel and Jeon, Byoungseon and Grønbech-Jensen, Niels (2011) Interatomic potentials for mixed oxide and advanced nuclear fuels. Physical Review B, 83 (9). Art. No. 094104. ISSN 1098-0121 http://resolver.caltech.edu/CaltechAUTHORS:20110401-155348520
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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.|
|Classification Code:||PACS: 31.15.es, 34.20.Cf, 61.82.Ms|
|Official Citation:||Interatomic potentials for mixed oxide and advanced nuclear fuels Pratyush Tiwary, Axel van de Walle, Byoungseon Jeon, and Niels Grønbech-Jensen Published 4 March 2011 (6 pages) 094104|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Ruth Sustaita|
|Deposited On:||04 Apr 2011 16:30|
|Last Modified:||26 Dec 2012 13:08|
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