Energetics and defect clustering trends for trivalent rare earth cations substituted in UO2

J. M. Solomon; A. Navrotsky; M. Asta

doi:10.1016/j.jnucmat.2014.11.089

Energetics and defect clustering trends for trivalent rare earth cations substituted in UO₂

J. M. Solomon, A. Navrotsky, M. Asta

Research output: Contribution to journal › Letter › peer-review

9 Scopus citations

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 U_1-xM_xO_2-0.5x 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.

Original language	English (US)
Pages (from-to)	252-255
Number of pages	4
Journal	Journal of Nuclear Materials
Volume	457
DOIs	https://doi.org/10.1016/j.jnucmat.2014.11.089
State	Published - Feb 2015
Externally published	Yes

ASJC Scopus subject areas

Nuclear and High Energy Physics
General Materials Science
Nuclear Energy and Engineering

Access to Document

10.1016/j.jnucmat.2014.11.089

Cite this

@article{5ea06934f3da4d228f33c271a2b490ec,

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",

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",

}

TY - JOUR

T1 - Energetics and defect clustering trends for trivalent rare earth cations substituted in UO2

AU - Solomon, J. M.

AU - Navrotsky, A.

AU - Asta, M.

PY - 2015/2

Y1 - 2015/2

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84916623588&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84916623588&partnerID=8YFLogxK

U2 - 10.1016/j.jnucmat.2014.11.089

DO - 10.1016/j.jnucmat.2014.11.089

M3 - Letter

SN - 0022-3115

VL - 457

SP - 252

EP - 255

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

ER -

Energetics and defect clustering trends for trivalent rare earth cations substituted in UO₂

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this