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Title: Hidden magnetic order in plutonium dioxide nuclear fuel

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI: https://doi.org/10.1039/C8CP03583K · OSTI ID:1465057
ORCiD logo [1]; ORCiD logo [2];  [3];  [4]; ORCiD logo [5]; ORCiD logo [6]
  1. Univ. College London, London (United Kingdom); Atomic Weapons Establishment (AWE) Plc, Aldermaston (United Kingdom)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Atomic Weapons Establishment (AWE) Plc, Aldermaston (United Kingdom)
  4. Univ. College London, London (United Kingdom)
  5. Univ. College London, London (United Kingdom); Diamond Light Source Ltd., Didcot (United Kingdom)
  6. Univ. College London, London (United Kingdom); Cardiff Univ., Cardiff (United Kingdom)

The magnetic structure of PuO2 has been investigated by computational methods. A hereto unknown longitudinal 3k AFM ground-state that retains $$Fm\bar{3}m$$ crystal symmetry has been identified.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1465057
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 32 Vol. 20; ISSN 1463-9076; ISSN PPCPFQ
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

References (68)

J dependence in the LSDA + U treatment of noncollinear magnets journal December 2010
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal June 2006
Cooperativity among defect sites in A O 2 + x and A 4 O 9 ( A = U , Np , Pu ) : Density functional calculations journal January 2009
Magnetic-Octupole Order in Neptunium Dioxide? journal September 2000
A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides journal June 2013
Special points for Brillouin-zone integrations journal June 1976
Crystal-field transition in PuO 2 journal January 1999
Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides journal October 2012
Magnetic excitations and dynamical Jahn-Teller distortions in UO 2 journal June 1999
NMR Evidence for Triple- q → Multipole Structure in NpO 2 journal April 2005
Optical band gap of NpO 2 and PuO 2 from optical absorbance of epitaxial films journal January 2013
Electronic correlation and transport properties of nuclear fuel materials journal November 2011
Structural, thermodynamic, and electronic properties of plutonium oxides from first principles journal August 2008
Magnetism of actinide compounds journal September 1999
Microscopic theory of the insulating electronic ground states of actinide dioxides AnO2 (An=U, Np, Pu, Am, and Cm) text January 2013
Actinide speciation in relation to biological processes journal November 2006
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal August 1995
Multipolar interactions in f -electron systems: The paradigm of actinide dioxides journal June 2009
An ultrasensitive molybdenum-based double-heterojunction phototransistor text January 2021
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal January 1996
Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory journal July 2007
Microscopic theory of the insulating electronic ground states of the actinide dioxides AnO 2 (An = U, Np, Pu, Am, and Cm) journal November 2013
Band theory and Mott insulators: Hubbard U instead of Stoner I journal July 1991
Electronic and mechanical properties of ordered (Pu, U) O2 compounds: A density functional theory +U study journal February 2013
Nonmagnetic ground state of PuO 2 journal January 2014
Neutron diffraction study of U O 2 : Antiferromagnetic state journal August 1976
Thermodynamic stability of PuO 2 surfaces: Influence of electronic correlations journal November 2011
First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity journal July 2012
Inhomogeneous Electron Gas journal November 1964
Susceptibilite magnetique de PuO2 journal June 1968
Size effects on the electronic and magnetic properties of PuO 2 (111) surface journal January 2016
Forces in Molecules journal August 1939
Crystal-field levels and magnetic susceptibility in PuO 2 journal April 2002
Electronic Correlation and Transport Properties of Nuclear Fuel Materials text January 2010
Neutron-Diffraction Study of U O 2 : Observation of an Internal Distortion journal December 1975
Influence of the exchange screening parameter on the performance of screened hybrid functionals journal December 2006
EVIDENCE FOR QUADRIVALENT CURIUM: X-RAY DATA ON CURIUM OXIDES 1 journal March 1955
Fully relativistic density functional calculations on hydroxylated actinide oxide surfaces journal January 2002
DFT+U study of the structures and properties of the actinide dioxides journal August 2017
Magnetic Susceptibilities of Uranium (IV) and Plutonium (IV) Ions in Cubic Fields journal January 1959
NMR Evidence for the 8.5 K Phase Transition in Americium Dioxide journal May 2010
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Density functional theory calculations on magnetic properties of actinide compounds journal January 2010
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
NMR studies of actinide dioxides journal October 2007
Lattice defects and magnetic ordering in plutonium oxides: A hybrid density-functional-theory study of strongly correlated materials journal July 2005
Helium behavior in oxide nuclear fuels: First principles modeling
  • Gryaznov, D.; Rashkeev, S.; Kotomin, E. A.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 19 https://doi.org/10.1016/j.nimb.2010.05.054
journal October 2010
Hybrid functionals based on a screened Coulomb potential journal May 2003
Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides journal January 2006
Self-radiation effects on the lattice parameter of 238PuO2 journal January 1974
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Reaction of Plutonium Dioxide with Water: Formation and Properties of PuO2+x journal January 2000
Improved tetrahedron method for Brillouin-zone integrations journal June 1994
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction journal April 2020
LDA+U study of Pu and PuO2 on ground state with spin–orbital coupling journal August 2012
Puzzling Lack of Temperature Dependence of the PuO 2 Magnetic Susceptibility Explained According to Ab Initio Wave Function Calculations journal January 2017
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Magnetic susceptibility and spin-lattice interactions in U 1 − x Pu x O 2 single crystals journal December 2002
Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe 1 − x Co x alloys journal June 2016
Assessing the performance of recent density functionals for bulk solids journal April 2009
Inhomogeneous Electron Gas journal March 1973
Observation of 239Pu Nuclear Magnetic Resonance journal May 2012
Antiferromagnetism. Theory of Superexchange Interaction journal July 1950
Unusual magnetism of NpO 2 : A study with resonant x-ray scattering journal December 1999
Magnetic order in NpO2 and UO2 studied by muon spin rotation journal June 1998
First-order phase transition in UO 2 : 235 U and 17 O NMR study journal February 2001
Ground-state properties and high-pressure behavior of plutonium dioxide: Density functional theory calculations journal October 2010
What Is the Actual Local Crystalline Structure of Uranium Dioxide, UO 2 ? A New Perspective for the Most Used Nuclear Fuel journal December 2016

Cited By (2)

Magnetic structure of UO 2 and NpO 2 by first-principle methods journal January 2019
Interaction of hydrogen with actinide dioxide (111) surfaces journal April 2019