skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO 2 –UO 2 solid solutions

Authors:
; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Materials Science of Actinides (MSA)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1385688
DOE Contract Number:  
SC0001089
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 16; Journal Issue: 46; Related Information: MSA partners with University of Notre Dame (lead); University of California, Davis; Florida State University; George Washington University; University of Michigan; University of Minnesota; Oak Ridge National Laboratory; Oregon state University; Rensselaer Polytechnic Institute; Savannah River National Laboratory; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
nuclear (including radiation effects), materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly)

Citation Formats

Liu, B., Aidhy, D. S., Zhang, Y., and Weber, W. J. Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO 2 –UO 2 solid solutions. United States: N. p., 2014. Web. doi:10.1039/c4cp03660c.
Liu, B., Aidhy, D. S., Zhang, Y., & Weber, W. J. Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO 2 –UO 2 solid solutions. United States. doi:10.1039/c4cp03660c.
Liu, B., Aidhy, D. S., Zhang, Y., and Weber, W. J. Wed . "Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO 2 –UO 2 solid solutions". United States. doi:10.1039/c4cp03660c.
@article{osti_1385688,
title = {Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO 2 –UO 2 solid solutions},
author = {Liu, B. and Aidhy, D. S. and Zhang, Y. and Weber, W. J.},
abstractNote = {},
doi = {10.1039/c4cp03660c},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 46,
volume = 16,
place = {United States},
year = {2014},
month = {1}
}

Works referenced in this record:

Correlation effects and energetics of point defects in uranium dioxide: a first principle investigation
journal, June 2007


Composition dependent intrinsic defect structures in SrTiO 3
journal, January 2014

  • Liu, Bin; Cooper, Valentino R.; Xu, Haixuan
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 29
  • DOI: 10.1039/C4CP01510J

Gaussian‐1 theory: A general procedure for prediction of molecular energies
journal, May 1989

  • Pople, John A.; Head‐Gordon, Martin; Fox, Douglas J.
  • The Journal of Chemical Physics, Vol. 90, Issue 10
  • DOI: 10.1063/1.456415

Magnetic susceptibilities of UO2ThO2 solid solutions
journal, November 1985


Oxygen Vacancy Formation and Migration in Ce x Th 1– x O 2 Solid Solution
journal, May 2011

  • Xiao, H. Y.; Weber, W. J.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 20
  • DOI: 10.1021/jp202016s

Nuclear and materials aspects of the thorium fuel cycle
journal, September 1981


Structural defects in a nano-scale powder of CeO 2 studied by pulsed neutron diffraction
journal, August 2000


Utilisation of thorium in reactors
journal, December 2008


Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations
journal, January 2009


First-principles study of the structure and stability of oxygen defects in zinc oxide
journal, August 2005


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

The effect of electronic energy loss on irradiation-induced grain growth in nanocrystalline oxides
journal, January 2014

  • Zhang, Yanwen; Aidhy, Dilpuneet S.; Varga, Tamas
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 17
  • DOI: 10.1039/c4cp00392f

Stability of oxygen point defects in UO 2 by first-principles DFT + U calculations: Occupation matrix control and Jahn-Teller distortion
journal, July 2010


Mechanism of Intrinsic Point Defects and Oxygen Diffusion in Yttrium Aluminum Garnet: First-Principles Investigation
journal, September 2012


Diffusion of oxygen in uranium dioxide: A first-principles investigation
journal, January 2010


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO 3 : Emphasis on Phonon Contribution
journal, June 2013

  • Gryaznov, Denis; Blokhin, Evgeny; Sorokine, Alexandre
  • The Journal of Physical Chemistry C, Vol. 117, Issue 27
  • DOI: 10.1021/jp400609e

Local Structure of Actinide Dioxide Solid Solutions Th 1 - x U x O 2 and Th 1 - x Pu x O 2
journal, May 2006

  • Hubert, S.; Purans, J.; Heisbourg, G.
  • Inorganic Chemistry, Vol. 45, Issue 10
  • DOI: 10.1021/ic050888y

Electronic structure and Coulomb correlation energy in UO2 single crystal
journal, February 1980


Systematic Analysis of Core Photoemission Spectra for Actinide Di-Oxides and Rare-Earth Sesqui-Oxides
journal, January 1992

  • Kotani, Akio; Yamazaki, Takao
  • Progress of Theoretical Physics Supplement, Vol. 108
  • DOI: 10.1143/PTPS.108.117

Grain growth and phase stability of nanocrystalline cubic zirconia under ion irradiation
journal, November 2010


Investigation of oxygen point defects in cubic ZrO 2 by density functional theory
journal, September 2014


First-Principles Calculation of Point Defects in Uranium Dioxide
journal, January 2006


Ground State of the Electron Gas by a Stochastic Method
journal, August 1980


Stability of intrinsic defects and defect clusters in Li Nb O 3 from density functional theory calculations
journal, November 2008


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006


Ab initio energetics of La B O 3 ( 001 ) ( B = Mn , Fe, Co, and Ni) for solid oxide fuel cell cathodes
journal, December 2009


Oxygen diffusion in UO2−x
journal, November 1981


First-principles calculation and experimental study of oxygen diffusion in uranium dioxide
journal, January 2011


Ab initio molecular dynamics simulations of low-energy recoil events in ThO 2 , CeO 2 , and ZrO 2
journal, August 2012


Stability and migration of charged oxygen interstitials in ThO2 and CeO2
journal, December 2013


Electronic Defect Structure of Single-Crystal Th O 2 by Thermoluminescence
journal, October 1971


Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure
journal, December 2001


    Works referencing / citing this record:

    On the nature of trapped states in an MoS 2 two-dimensional semiconductor with sulfur vacancies
    journal, February 2019