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

Title: Insights into the fabrication and structure of plutonium pyrochlores


Experimental & theoretical insights into the structural response of complex oxides to dopant elements – the example of plutonium within pyrochlore.

ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1];  [3]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Forschungszentrum Jülich, Institute of Energy and Climate Research – IEK-6, Nuclear Waste Management and Reactor Safety, 52425 Juelich, Germany
  2. University of Sheffield, Department of Materials Science and Engineering, UK
  3. Nuclear Research and Consultancy Group (NRG), Research & Innovation, The Netherlands
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Published Article
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Name: Journal of Materials Chemistry. A Journal Volume: 8 Journal Issue: 5; Journal ID: ISSN 2050-7488
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom

Citation Formats

Finkeldei, S., Stennett, M. C., Kowalski, P. M., Ji, Y., de Visser-Týnová, E., Hyatt, N. C., Bosbach, D., and Brandt, F. Insights into the fabrication and structure of plutonium pyrochlores. United Kingdom: N. p., 2020. Web. doi:10.1039/C9TA05795A.
Finkeldei, S., Stennett, M. C., Kowalski, P. M., Ji, Y., de Visser-Týnová, E., Hyatt, N. C., Bosbach, D., & Brandt, F. Insights into the fabrication and structure of plutonium pyrochlores. United Kingdom. doi:10.1039/C9TA05795A.
Finkeldei, S., Stennett, M. C., Kowalski, P. M., Ji, Y., de Visser-Týnová, E., Hyatt, N. C., Bosbach, D., and Brandt, F. Tue . "Insights into the fabrication and structure of plutonium pyrochlores". United Kingdom. doi:10.1039/C9TA05795A.
title = {Insights into the fabrication and structure of plutonium pyrochlores},
author = {Finkeldei, S. and Stennett, M. C. and Kowalski, P. M. and Ji, Y. and de Visser-Týnová, E. and Hyatt, N. C. and Bosbach, D. and Brandt, F.},
abstractNote = {Experimental & theoretical insights into the structural response of complex oxides to dopant elements – the example of plutonium within pyrochlore.},
doi = {10.1039/C9TA05795A},
journal = {Journal of Materials Chemistry. A},
number = 5,
volume = 8,
place = {United Kingdom},
year = {2020},
month = {2}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9TA05795A

Save / Share:

Works referenced in this record:

ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
journal, June 2005

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

X-ray absorption studies of the local environment of Zr in high-zirconia borosilicate glasses
journal, November 1999

  • McKeown, David A.; Muller, Isabelle S.; Buechele, Andrew C.
  • Journal of Non-Crystalline Solids, Vol. 258, Issue 1-3
  • DOI: 10.1016/S0022-3093(99)00517-7

Effect of Dopants on Zirconia Stabilization-An X-ray Absorption Study: I, Trivalent Dopants
journal, January 1994

Polymerization of Pu(IV) in aqueous nitric acid solutions
journal, January 1981

  • Toth, L. M.; Friedman, H. A.; Osborne, M. M.
  • Journal of Inorganic and Nuclear Chemistry, Vol. 43, Issue 11
  • DOI: 10.1016/0022-1902(81)80645-8

Dissolution of ZrO2 based pyrochlores in the acid pH range: A macroscopic and electron microscopy study
journal, October 2014

Neptunium redox speciation
journal, January 2001

The role of surfaces, chemical interfaces, and disorder on plutonium incorporation in pyrochlores
journal, January 2016

  • Perriot, Romain; Dholabhai, Pratik P.; Uberuaga, Blas P.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 33
  • DOI: 10.1039/C6CP03543D

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Radiation effects in nuclear waste forms for high-level radioactive waste
journal, January 1995

X-ray-absorption studies of zirconia polymorphs. I. Characteristic local structures
journal, October 1993

DFT +  U as a reliable method for efficient ab initio calculations of nuclear materials
journal, September 2016

Local structure and oxidation state of uranium in some ternary oxides: X-ray absorption analysis
journal, January 2007

  • Soldatov, A. V.; Lamoen, D.; Konstantinović, M. J.
  • Journal of Solid State Chemistry, Vol. 180, Issue 1
  • DOI: 10.1016/j.jssc.2006.08.038

Np(IV)/Np(V) valence determinations from Np L3 edge XANES/EXAFS
journal, February 2005

First-principles calculation of defect-formation energies in the Y 2 ( Ti , Sn , Zr ) 2 O 7 pyrochlore
journal, August 2004

Systematic Studies of the Fundamental Chemistry of Pyrochlore oxides: An 2 Zr 2 O 7 [An = Pu, Am, Cm, Bk and Cf]
journal, November 2002

The incorporation of plutonium in lanthanum zirconate pyrochlore
journal, November 2013

Overview on advanced thermal barrier coatings
journal, November 2010

The crystallographic information file (CIF): a new standard archive file for crystallography
journal, November 1991

  • Hall, S. R.; Allen, F. H.; Brown, I. D.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 47, Issue 6
  • DOI: 10.1107/S010876739101067X

Plutonium and uranium accommodation in pyrochlore oxides
journal, March 2005

Atomistic modeling of displacement cascades in La 2 Zr 2 O 7 pyrochlore
journal, May 2003

The crystal structure of baddeleyite (monoclinic ZrO 2 ) and its relation to the polymorphism of ZrO 2
journal, June 1965

TRLFS of Eu3+ and Cm3+ doped La2Zr2O7: A comparison of defect fluorite to pyrochlore structures
journal, February 2013

Changes in the Zr environment in zirconia–silica xerogels with composition and heat treatment as revealed by Zr K-edge XANES and EXAFS
journal, January 2000

  • Mountjoy, Gavin; Pickup, David M.; Anderson, Ruth
  • Physical Chemistry Chemical Physics, Vol. 2, Issue 10
  • DOI: 10.1039/a910300g

Radiation-induced amorphization of rare-earth titanate pyrochlores
journal, October 2003

Radiation Tolerance of Complex Oxides
journal, August 2000

Pyrochlore to Fluorite Transition: The Y 2 (Ti 1– x Zr x ) 2 O 7 (0.0 ≤ x ≤ 1.0) System
journal, November 2012

  • Norberg, Stefan T.; Hull, Stephen; Eriksson, Sten G.
  • Chemistry of Materials, Vol. 24, Issue 22
  • DOI: 10.1021/cm301649d

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

Ab initio theory and calculations of X-ray spectra
journal, July 2009

Oxidation state determination of plutonium aquo ions using x-ray absorption spectroscopy
journal, January 1998

Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database
journal, August 1985

  • Brown, I. D.; Altermatt, D.
  • Acta Crystallographica Section B Structural Science, Vol. 41, Issue 4
  • DOI: 10.1107/S0108768185002063

Structural environment around Th4+ in silicate glasses: Implications for the geochemistry of incompatible Me4+ elements
journal, November 1991

Benchmarking the DFT+ U Method for Thermochemical Calculations of Uranium Molecular Compounds and Solids
journal, December 2014

  • Beridze, George; Kowalski, Piotr M.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 50
  • DOI: 10.1021/jp5101126

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
journal, January 2005

Behavior of 238 Pu-Doped Ceramics Based on Cubic Zirconia and Pyrochlore under Radiation Damage
journal, November 2002

  • Burakov, Boris; Anderson, Evgeniy; Yagovkina, Maria
  • Journal of Nuclear Science and Technology, Vol. 39, Issue sup3
  • DOI: 10.1080/00223131.2002.10875571

Synthesis and dissolution kinetics of zirconia based ceramics
journal, April 2014

Ceramic Waste Forms for Actinides
journal, December 2006

Actinide incorporation in a zirconia based pyrochlore (Nd1.8An0.2)Zr2O7+x (An=Th, U, Np, Pu, Am)
journal, January 2009

  • Nästren, Catharina; Jardin, Regis; Somers, Joseph
  • Journal of Solid State Chemistry, Vol. 182, Issue 1
  • DOI: 10.1016/j.jssc.2008.09.017

Energetics of defects formation and oxygen migration in pyrochlore compounds from first principles calculations
journal, July 2018

Disorder in Pyrochlore Oxides
journal, August 2000

Higher Order Speciation Effects on Plutonium L 3 X-ray Absorption Near Edge Spectra
journal, January 2004

  • Conradson, Steven D.; Abney, Kent D.; Begg, Bruce D.
  • Inorganic Chemistry, Vol. 43, Issue 1
  • DOI: 10.1021/ic0346477

Reconstructing a string-inspired quintom model of dark energy
journal, October 2008

Molecular Dynamic Simulation of Disorder Induced Amorphization in Pyrochlore
journal, January 2005

Solid solubilities of (La Nd,)2(Zr,Ti)2O7 phases deduced by neutron diffraction
journal, March 2005

  • Harvey, Elizabeth J.; Whittle, Karl R.; Lumpkin, Gregory R.
  • Journal of Solid State Chemistry, Vol. 178, Issue 3
  • DOI: 10.1016/j.jssc.2004.12.030

Theoretical study of disorder in Ti-substituted La 2 Zr 2 O 7
journal, March 2002

The role of the 5f valence orbitals of early actinides in chemical bonding
journal, July 2017

  • Vitova, T.; Pidchenko, I.; Fellhauer, D.
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms16053

Nature of the chemical bond and prediction of radiation tolerance in pyrochlore and defect fluorite compounds
journal, April 2007

  • Lumpkin, Gregory R.; Pruneda, Miguel; Rios, Susana
  • Journal of Solid State Chemistry, Vol. 180, Issue 4
  • DOI: 10.1016/j.jssc.2007.01.028

The Thermodynamic Properties of the f -Elements and their Compounds. Part 2. The Lanthanide and Actinide Oxides
journal, March 2014

  • Konings, Rudy J. M.; Beneš, Ondrej; Kovács, Attila
  • Journal of Physical and Chemical Reference Data, Vol. 43, Issue 1
  • DOI: 10.1063/1.4825256

Electronic structure of actinide compounds from L III -edge x-ray absorption
journal, December 1989

Computer simulation of Pu3+ and Pu4+ substitutions in gadolinium zirconate
journal, November 2001

Defect formation energies in A 2 B 2 O 7 pyrochlores
journal, October 2015

XANES Spectroscopic Studies of the Phase Transition in Gd 2 Zr 2 O 7
journal, June 2009

  • Lee, Yu-Hsuen; Chen, Jin-Ming; Lee, Jyh-Fu
  • Journal of the Chinese Chemical Society, Vol. 56, Issue 3
  • DOI: 10.1002/jccs.200900080

Displacement cascades in Gd2Ti2O7 and Gd2Zr2O7: a molecular dynamics study
journal, August 2002

  • Purton, John A.; Allan, Neil L.
  • Journal of Materials Chemistry, Vol. 12, Issue 10
  • DOI: 10.1039/b201111p

Preparation and characterisation of Pu-pyrochlore: [La1−xPux]2 Zr2O7 (x=0–1)
journal, October 2000

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Key Role of the Cation Interstitial Structure in the Radiation Resistance of Pyrochlores
journal, April 2009

Bond lengths in oxygen and halogen compounds of d and f elements
journal, November 1978

Full correction of the self-absorption in soft-fluorescence extended x-ray-absorption fine structure
journal, August 1992

Insights into dynamic processes of cations in pyrochlores and other complex oxides
journal, January 2015

  • Uberuaga, Blas Pedro; Perriot, Romain
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 37
  • DOI: 10.1039/C5CP03372A

Oxide pyrochlores — A review
journal, January 1983

  • Subramanian, M. A.; Aravamudan, G.; Subba Rao, G. V.
  • Progress in Solid State Chemistry, Vol. 15, Issue 2
  • DOI: 10.1016/0079-6786(83)90001-8

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Nuclear waste disposal—pyrochlore (A2B2O7): Nuclear waste form for the immobilization of plutonium and “minor” actinides
journal, June 2004

  • Ewing, Rodney C.; Weber, William J.; Lian, Jie
  • Journal of Applied Physics, Vol. 95, Issue 11
  • DOI: 10.1063/1.1707213

Novel Plutonium Titanate Compounds and Solid Solutions Pu2Ti2O7-Ln2Ti2O7: Relevance to Nuclear Waste Disposal
journal, June 1996

Multiple-scattering calculations of the uranium L 3 -edge x-ray-absorption near-edge structure
journal, November 1995

Physical Properties and Cation Arrangement of Oxides with Spinel Structures I. Cation Arrangement in Spinels
journal, April 1947

  • Verwey, E. J. W.; Heilmann, E. L.
  • The Journal of Chemical Physics, Vol. 15, Issue 4
  • DOI: 10.1063/1.1746464