Tiwary, P. and van de Walle, A. and Grønbech-Jensen, N. (2009) Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances. Physical Review B, 80 (17). Art. No. 174302 . ISSN 1098-0121 http://resolver.caltech.edu/CaltechAUTHORS:20100106-131626543
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We provide a methodology for generating interatomic potentials for use in classical molecular-dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high-energy collisions. A rigorous method to objectively determine the shape of an interatomic potential over all length scales is introduced by building upon a charged-ion generalization of the well-known Ziegler-Biersack-Littmark universal potential that provides the short- and long-range limiting behavior of the potential. At intermediate ranges the potential is smoothly adjusted by fitting to ab initio data. Our formalism provides a complete description of the interatomic potentials that can be used at any energy scale, and thus, eliminates the inherent ambiguity of splining different potentials generated to study different kinds of atomic-materials behavior. We exemplify the method by developing rigid-ion potentials for uranium dioxide interactions under conditions ranging from thermodynamic equilibrium to very high atomic-energy collisions relevant for fission events.
|Additional Information:||© 2009 The American Physical Society. Received 4 June 2009; revised 17 September 2009; published 25 November 2009. The authors would like to thank Byoungseon Jeon for pointing out typographical errors in the manuscript and for helpful suggestions. This research was supported by the U.S. National Science Foundation through TeraGrid resources provided by NCSA under Grant No. DMR050013N, through the U.S. Department of Energy, National Energy Research Initiative Consortium NERI-C, under Grant No. DE-FG07- 07ID14893, and through the Materials Design Institute, Los Alamos National Laboratory under Contract No. 25110-001- 05.|
|Subject Keywords:||ab initio calculations; crystal defects; fission reactor fuel; lattice dynamics; molecular dynamics method; thermodynamics; uranium compounds|
|Classification Code:||PACS: 31.15.es, 34.20.Cf, 61.82.Ms.|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Tony Diaz|
|Deposited On:||07 Jan 2010 00:26|
|Last Modified:||26 Dec 2012 11:40|
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