@article{82498954af6846a28c6f9f742285567b,
title = "The role of charge and ionic radius on fission product segregation to a model UO2 grain boundary",
abstract = "The segregation energies of a range of fission products in UO2 to a Σ5 symmetric tilt grain boundary have been calculated using empirical potentials and their dependency on site, charge, and ionic radius has been determined. Density functional theory calculations provide information about the detailed bonding environment around the segregates. While most of the fission products prefer to reside in sites with large free volume, there are some that form strong bonds with neighboring oxygen ions, and thus prefer sites with high oxygen coordination. This result provides insight into nuclear fuel design to enhance control of fission product retention.",
author = "Minki Hong and Uberuaga, {Blas P.} and Phillpot, {Simon R.} and Andersson, {David A.} and Stanek, {Christopher R.} and Sinnott, {Susan B.}",
note = "Funding Information: This work was supported by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, Fuels Integrated Performance and Safety Code (IPSC) project. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the (U.S.) Department of Energy under Contract No. DE-AC52-06NA25396. This work was authored by a subcontractor (SRP) of the U.S. Government under DOE Contract No. DE-AC07-05ID14517, under the Energy Frontier Research Center (Office of Science, Office of Basic Energy Science, FWP 1356). Accordingly, the U.S. Government retains and the publisher (by accepting the article for publication) acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. Government purposes.",
year = "2013",
month = apr,
day = "7",
doi = "10.1063/1.4798347",
language = "English (US)",
volume = "113",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics Publising LLC",
number = "13",
}