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Title: Thermodynamics of thorium substitution in yttrium iron garnet: comparison of experimental and theoretical results


The thermodynamic stability of Th-doped yttrium iron garnet (Y 3Fe 5O 12, YIG) as a possible actinide-bearing material has been investigated using calorimetric measurements and first-principles electronic-structure calculations.

 [1];  [2];  [1];  [3];  [4];  [1]
  1. Peter A. Rock Thermochemistry Laboratory and Neat ORU; University of California; Davis, USA
  2. Department of Materials Science and Engineering; North Carolina State University; Raleigh, USA
  3. Department of Earth and Environmental Sciences; University of Michigan; Ann Arbor, USA
  4. Department of Geological and Environmental Sciences; Stanford University; Stanford, USA
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:
DOE Contract Number:  
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 2; Journal Issue: 40; 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 2050-7488
Royal Society of Chemistry
Country of Publication:
United States
nuclear (including radiation effects), materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly)

Citation Formats

Guo, X., Rak, Zs., Tavakoli, A. H., Becker, U., Ewing, R. C., and Navrotsky, A. Thermodynamics of thorium substitution in yttrium iron garnet: comparison of experimental and theoretical results. United States: N. p., 2014. Web. doi:10.1039/C4TA03683B.
Guo, X., Rak, Zs., Tavakoli, A. H., Becker, U., Ewing, R. C., & Navrotsky, A. Thermodynamics of thorium substitution in yttrium iron garnet: comparison of experimental and theoretical results. United States. doi:10.1039/C4TA03683B.
Guo, X., Rak, Zs., Tavakoli, A. H., Becker, U., Ewing, R. C., and Navrotsky, A. Wed . "Thermodynamics of thorium substitution in yttrium iron garnet: comparison of experimental and theoretical results". United States. doi:10.1039/C4TA03683B.
title = {Thermodynamics of thorium substitution in yttrium iron garnet: comparison of experimental and theoretical results},
author = {Guo, X. and Rak, Zs. and Tavakoli, A. H. and Becker, U. and Ewing, R. C. and Navrotsky, A.},
abstractNote = {The thermodynamic stability of Th-doped yttrium iron garnet (Y3Fe5O12, YIG) as a possible actinide-bearing material has been investigated using calorimetric measurements and first-principles electronic-structure calculations.},
doi = {10.1039/C4TA03683B},
journal = {Journal of Materials Chemistry. A},
issn = {2050-7488},
number = 40,
volume = 2,
place = {United States},
year = {2014},
month = {1}

Works referenced in this record:

Calculated Stability and Structure of Nickel Ferrite Crystal Surfaces in Hydrothermal Environments
journal, March 2014

  • O’Brien, Christopher J.; Rák, Zs.; Brenner, Donald W.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 10
  • DOI: 10.1021/jp5002308

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

Density-functional calculation of effective Coulomb interactions in metals
journal, April 1991

Projector augmented-wave method
journal, December 1994

New cubic structure compounds as actinide host phases
journal, March 2010

  • Stefanovsky, S. V.; Yudintsev, S. V.; Livshits, T. S.
  • IOP Conference Series: Materials Science and Engineering, Vol. 9
  • DOI: 10.1088/1757-899X/9/1/012001

Mössbauer Study of Ferrite-garnets as Matrixes for Disposal of Highly Radioactive Waste Products
journal, July 2006

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

Synthesis and characterization of charge-substituted garnets YCaLnGa5O12 (LnCe, Pr, Tb)
journal, June 1994

Cerium Substitution in Yttrium Iron Garnet: Valence State, Structure, and Energetics
journal, December 2013

  • Guo, Xiaofeng; Tavakoli, Amir H.; Sutton, Steve
  • Chemistry of Materials, Vol. 26, Issue 2
  • DOI: 10.1021/cm403444f

Synthesis of yttrium iron garnet (YIG) by citrate–nitrate gel combustion and precursor plasma spray processes
journal, August 2005

  • Guo, X. Z.; Ravi, B. G.; Devi, P. S.
  • Journal of Magnetism and Magnetic Materials, Vol. 295, Issue 2
  • DOI: 10.1016/j.jmmm.2005.01.007

Radiation effects in ferrate garnet
journal, February 2005

The Nuclear Fuel Cycle: A Role for Mineralogy and Geochemistry
journal, December 2006

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

The density functional formalism, its applications and prospects
journal, July 1989

First-principles investigation of Ca 3 (Ti, Zr, Hf, Sn) 2 Fe 2 SiO 12 garnet structure for incorporation of actinides
journal, April 2011

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Progress and new directions in high temperature calorimetry revisited
journal, April 1997

Mechanical and electronic properties of CeO 2 , ThO 2 , and ( Ce , Th ) O 2 alloys
journal, July 2009

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012

Charge-ordered insulating state of Fe 3 O 4 from first-principles electronic structure calculations
journal, August 1996

Mössbauer Studies and Magnetic Properties of Y 3-x Ce x Fe 5 O 12
journal, January 2004

Accommodation of Uranium into the Garnet Structure
journal, January 2002

  • Yudintsev, Sergey V.; Lapina, Marya I.; Ptashkin, Alexander G.
  • MRS Proceedings, Vol. 713
  • DOI: 10.1557/PROC-713-JJ11.28

Ion irradiation-induced amorphization and nano-crystal formation in garnets
journal, June 2002

Irradiation of synthetic garnet by heavy ions and α-decay of 244Cm
journal, December 2010

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Ceramic Waste Forms for Actinides
journal, December 2006

Synthetic minerals with the pyrochlore and garnet structures for immobilization of actinide-containing wastes
journal, January 2010

  • Laverov, N. P.; Yudintsev, S. V.; Livshits, T. S.
  • Geochemistry International, Vol. 48, Issue 1
  • DOI: 10.1134/S0016702910010015

Oxide melt solution calorimetry of Fe2+-bearing oxides and application to the magnetite-maghemite (Fe3O4-Fe8/3O4) system
journal, January 2012

  • Lilova, K. I.; Xu, F.; Rosso, K. M.
  • American Mineralogist, Vol. 97, Issue 1
  • DOI: 10.2138/am.2012.3883

Alpha-recoil damage in natural zirconolite and perovskite.
journal, January 1981

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Nuclear waste forms for actinides
journal, March 1999

Natural and artificial minerals as matrices for immobilization of actinides
journal, June 2007

  • Omel’yanenko, B. I.; Livshits, T. S.; Yudintsev, S. V.
  • Geology of Ore Deposits, Vol. 49, Issue 3
  • DOI: 10.1134/S1075701507030014

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

Ion irradiation effects in natural garnets: Comparison with zircon
journal, May 2002

  • Utsunomiya, S.; Wang, L. M.; Ewing, R. C.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 191, Issue 1-4
  • DOI: 10.1016/S0168-583X(02)00618-3

Elbrusite-(Zr)--A new uranian garnet from the Upper Chegem caldera, Kabardino-Balkaria, Northern Caucasus, Russia
journal, August 2010

  • Galuskina, I. O.; Galuskin, E. V.; Armbruster, T.
  • American Mineralogist, Vol. 95, Issue 8-9
  • DOI: 10.2138/am.2010.3507

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
journal, October 1991

Calorimetric studies of the energetics of order-disorder in the system Mg (sub 1-x) Fe x Ca(CO 3 ) 2
journal, October 1999

  • Navrotsky, Alexandra; Dooley, Debra; Reeder, Richard
  • American Mineralogist, Vol. 84, Issue 10
  • DOI: 10.2138/am-1999-1016

Crystal chemistry of the garnets*
journal, December 1967

Synthesis and Characterization of Yttrium Iron Garnet Nanoparticles
journal, November 1996

  • Vaqueiro, P.; Crosnier-Lopez, M. P.; López-Quintela, M. A.
  • Journal of Solid State Chemistry, Vol. 126, Issue 2
  • DOI: 10.1006/jssc.1996.0324

Enthalpies of formation of U-, Th-, Ce-brannerite: implications for plutonium immobilization
journal, August 2003

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Synthesis of Garnet/Perovskite-Based Ceramic for the Immobilization of Pu-Residue Wastes
journal, January 1999

  • Burakov, B. E.; Anderson, E. B.; Knecht, D. A.
  • MRS Proceedings, Vol. 556
  • DOI: 10.1557/PROC-556-55

Inhomogeneous Electron Gas
journal, November 1964

Radiation Effects in Glasses Used for Immobilization of High-level Waste and Plutonium Disposition
journal, August 1997

  • Weber, William J.; Ewing, Rodney C.; Angell, C. Austen
  • Journal of Materials Research, Vol. 12, Issue 8
  • DOI: 10.1557/JMR.1997.0266

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

Formation enthalpies by mixing GGA and GGA + U calculations
journal, July 2011

Role of iron in the incorporation of uranium in ferric garnet matrices
journal, October 2011

Progress and new directions in high temperature calorimetry
journal, January 1977

  • Navrotsky, Alexandra
  • Physics and Chemistry of Minerals, Vol. 2, Issue 1-2
  • DOI: 10.1007/BF00307526

Thermodynamic modelling of nanomorphologies of hematite and goethite
journal, January 2011

  • Guo, Haibo; Barnard, Amanda S.
  • Journal of Materials Chemistry, Vol. 21, Issue 31
  • DOI: 10.1039/c1jm10381d

The structure and ordering of zirconium and hafnium containing garnets studied by electron channelling, neutron diffraction and Mössbauer spectroscopy
journal, February 2007

  • Whittle, Karl R.; Lumpkin, Gregory R.; Berry, Frank J.
  • Journal of Solid State Chemistry, Vol. 180, Issue 2
  • DOI: 10.1016/j.jssc.2006.12.006

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

Semiconductor thermochemistry in density functional calculations
journal, December 2008

Ferric garnet matrices for immobilization of actinides
journal, May 2013

Materials Science of High-Level Nuclear Waste Immobilization
journal, January 2009

  • Weber, William J.; Navrotsky, Alexandra; Stefanovsky, Sergey
  • MRS Bulletin, Vol. 34, Issue 1
  • DOI: 10.1557/mrs2009.12

Enthalpy of Formation of Yttria-Doped Ceria
journal, January 2005

  • Chen, Weiqun; Lee, Theresa A.; Navrotsky, Alexandra
  • Journal of Materials Research, Vol. 20, Issue 1
  • DOI: 10.1557/JMR.2005.0017

Preparation and characterization of yttrium iron garnet (YIG) nanocrystalline powders by auto-combustion of nitrate-citrate gel
journal, March 2007

  • Hosseini Vajargah, S.; Madaah Hosseini, H. R.; Nemati, Z. A.
  • Journal of Alloys and Compounds, Vol. 430, Issue 1-2
  • DOI: 10.1016/j.jallcom.2006.05.023

Stability of artificial ferrite garnets with actinides and lanthanoids in water solutions
journal, December 2008