@article{90754754a2b7471b8bbd472c69becfca,
title = "Energetics and defect clustering trends for trivalent rare earth cations substituted in UO2 ",
abstract = "Trends in the energetics and defect clustering tendencies for UO2 compounds substituted with trivalent rare earth cations (M3+) are investigated computationally using methods based on density functional theory. Higher energetic stability of U1-xMxO2-0.5x solid solutions relative to constituent oxides and increased preference for higher oxygen coordination around the trivalent cation are found with increasing size of the M3+ species. The implications of the computational results for the effect of trivalent fission products on oxygen ion mobility in spent fuel are discussed.",
author = "Solomon, {J. M.} and A. Navrotsky and M. Asta",
note = "Funding Information: J.M.S. was supported by the Office of Basic Energy Sciences of the U.S. Department of Energy as part of the Materials Science of Actinides Energy Frontier Research Center ( DE-SC0001089 ) for initial DFT + U calculations, and the Department of Defense through the National Defense Science & Engineering Graduate Fellowship Program for the remainder of the work. A.N. and M.A. were supported by the U.S. Department of Energy as part of the Materials Science of Actinides Energy Frontier Research Center ( DE-SC0001089 ). This work made use of resources of the National Energy Research Scientific Computing Center, supported by the Office of Basic Energy Sciences of the U.S. Department of Energy under Contract No. DE-AC02–05CH11231 . Publisher Copyright: {\textcopyright} 2014 Elsevier B.V. All rights reserved.",
year = "2015",
month = feb,
doi = "10.1016/j.jnucmat.2014.11.089",
language = "English (US)",
volume = "457",
pages = "252--255",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
}