Hidden magnetic order in plutonium dioxide nuclear fuel

Pegg, James T.; Shields, Ashley E.; Storr, Mark T.; Wills, Andrew S.; Scanlon, David O.; de Leeuw, Nora H.

doi:10.1039/C8CP03583K

Title: Hidden magnetic order in plutonium dioxide nuclear fuel

Journal Article · 25 July 2018 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/C8CP03583K · OSTI ID:1465057

^[1];

^[2]; Storr, Mark T. ^[3]; Wills, Andrew S. ^[4];

^[5];

^[6]

Univ. College London, London (United Kingdom); Atomic Weapons Establishment (AWE) Plc, Aldermaston (United Kingdom)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Atomic Weapons Establishment (AWE) Plc, Aldermaston (United Kingdom)
Univ. College London, London (United Kingdom)
Univ. College London, London (United Kingdom); Diamond Light Source Ltd., Didcot (United Kingdom)
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.

View Accepted Manuscript (DOE)

Cite

Export

Save

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 Bousquet, Eric; Spaldin, Nicola Physical Review B, Vol. 82, Issue 22 https://doi.org/10.1103/PhysRevB.82.220402	journal	December 2010
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Cooperativity among defect sites in A O 2 + x and A 4 O 9 ( A = U , Np , Pu ) : Density functional calculations Andersson, D. A.; Lezama, J.; Uberuaga, B. P. Physical Review B, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRevB.79.024110	journal	January 2009
Magnetic-Octupole Order in Neptunium Dioxide? Santini, P.; Amoretti, G. Physical Review Letters, Vol. 85, Issue 10 https://doi.org/10.1103/PhysRevLett.85.2188	journal	September 2000
A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides Wen, Xiao-Dong; Martin, Richard L.; Scuseria, Gustavo E. The Journal of Physical Chemistry C, Vol. 117, Issue 25 https://doi.org/10.1021/jp403141t	journal	June 2013
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Crystal-field transition in PuO 2 Kern, S.; Robinson, R. A.; Nakotte, H. Physical Review B, Vol. 59, Issue 1 https://doi.org/10.1103/PhysRevB.59.104	journal	January 1999
Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides Wen, Xiao-Dong; Martin, Richard L.; Henderson, Thomas M. Chemical Reviews, Vol. 113, Issue 2 https://doi.org/10.1021/cr300374y	journal	October 2012
Magnetic excitations and dynamical Jahn-Teller distortions in UO 2 Caciuffo, R.; Amoretti, G.; Santini, P. Physical Review B, Vol. 59, Issue 21 https://doi.org/10.1103/PhysRevB.59.13892	journal	June 1999
NMR Evidence for Triple- q → Multipole Structure in NpO 2 Tokunaga, Y.; Homma, Y.; Kambe, S. Physical Review Letters, Vol. 94, Issue 13 https://doi.org/10.1103/PhysRevLett.94.137209	journal	April 2005
Optical band gap of NpO ₂ and PuO ₂ from optical absorbance of epitaxial films Mark McCleskey, T.; Bauer, Eve; Jia, Quanxi Journal of Applied Physics, Vol. 113, Issue 1 https://doi.org/10.1063/1.4772595	journal	January 2013
Electronic correlation and transport properties of nuclear fuel materials Yin, Quan; Kutepov, Andrey; Haule, Kristjan Physical Review B, Vol. 84, Issue 19 https://doi.org/10.1103/PhysRevB.84.195111	journal	November 2011
Structural, thermodynamic, and electronic properties of plutonium oxides from first principles Jomard, Gérald; Amadon, Bernard; Bottin, François Physical Review B, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevB.78.075125	journal	August 2008
Magnetism of actinide compounds Santini, P.; Lémanski, Romuald; Erdős, Paul Advances in Physics, Vol. 48, Issue 5 https://doi.org/10.1080/000187399243419	journal	September 1999
Microscopic theory of the insulating electronic ground states of actinide dioxides AnO2 (An=U, Np, Pu, Am, and Cm) Suzuki, Michi-To; Magnani, Nicola; Oppeneer, Peter M. arXiv https://doi.org/10.48550/arxiv.1305.5627	text	January 2013
Actinide speciation in relation to biological processes Ansoborlo, Eric; Prat, Odette; Moisy, Philippe Biochimie, Vol. 88, Issue 11 https://doi.org/10.1016/j.biochi.2006.06.011	journal	November 2006
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Multipolar interactions in f -electron systems: The paradigm of actinide dioxides Santini, Paolo; Carretta, Stefano; Amoretti, Giuseppe Reviews of Modern Physics, Vol. 81, Issue 2 https://doi.org/10.1103/RevModPhys.81.807	journal	June 2009
An ultrasensitive molybdenum-based double-heterojunction phototransistor Zenodo https://doi.org/10.5281/zenodo.4835973	text	January 2021
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory Prodan, Ionut D.; Scuseria, Gustavo E.; Martin, Richard L. Physical Review B, Vol. 76, Issue 3 https://doi.org/10.1103/PhysRevB.76.033101	journal	July 2007
Microscopic theory of the insulating electronic ground states of the actinide dioxides AnO 2 (An = U, Np, Pu, Am, and Cm) Suzuki, M. -T.; Magnani, N.; Oppeneer, P. M. Physical Review B, Vol. 88, Issue 19 https://doi.org/10.1103/PhysRevB.88.195146	journal	November 2013
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Electronic and mechanical properties of ordered (Pu, U) O2 compounds: A density functional theory +U study Yang, Yu; Wang, Baotian; Zhang, Ping Journal of Nuclear Materials, Vol. 433, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.10.027	journal	February 2013
Nonmagnetic ground state of PuO 2 Shick, A. B.; Kolorenč, J.; Havela, L. Physical Review B, Vol. 89, Issue 4 https://doi.org/10.1103/PhysRevB.89.041109	journal	January 2014
Neutron diffraction study of U O 2 : Antiferromagnetic state Faber, J.; Lander, G. H. Physical Review B, Vol. 14, Issue 3 https://doi.org/10.1103/PhysRevB.14.1151	journal	August 1976
Thermodynamic stability of PuO 2 surfaces: Influence of electronic correlations Jomard, Gérald; Bottin, François Physical Review B, Vol. 84, Issue 19 https://doi.org/10.1103/PhysRevB.84.195469	journal	November 2011
First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity Sun, Bo; Liu, Haifeng; Song, Haifeng Journal of Nuclear Materials, Vol. 426, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.02.029	journal	July 2012
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Susceptibilite magnetique de PuO2 Raphael, G.; Lallement, R. Solid State Communications, Vol. 6, Issue 6 https://doi.org/10.1016/0038-1098(68)90162-2	journal	June 1968
Size effects on the electronic and magnetic properties of PuO 2 (111) surface Moten, Shafaq A.; Atta-Fynn, Raymond; Ray, Asok K. Journal of Nuclear Materials, Vol. 468 https://doi.org/10.1016/j.jnucmat.2015.11.009	journal	January 2016
Forces in Molecules Feynman, R. P. Physical Review, Vol. 56, Issue 4 https://doi.org/10.1103/PhysRev.56.340	journal	August 1939
Crystal-field levels and magnetic susceptibility in PuO 2 Colarieti-Tosti, M.; Eriksson, O.; Nordström, L. Physical Review B, Vol. 65, Issue 19 https://doi.org/10.1103/PhysRevB.65.195102	journal	April 2002
Electronic Correlation and Transport Properties of Nuclear Fuel Materials Yin, Quan; Kutepov, Andrey; Haule, Kristjan arXiv https://doi.org/10.48550/arxiv.1012.2412	text	January 2010
Neutron-Diffraction Study of U O 2 : Observation of an Internal Distortion Faber, J.; Lander, G. H.; Cooper, B. R. Physical Review Letters, Vol. 35, Issue 26 https://doi.org/10.1103/PhysRevLett.35.1770	journal	December 1975
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
EVIDENCE FOR QUADRIVALENT CURIUM: X-RAY DATA ON CURIUM OXIDES ¹ Asprey, L. B.; Ellinger, F. H.; Fried, S. Journal of the American Chemical Society, Vol. 77, Issue 6 https://doi.org/10.1021/ja01611a108	journal	March 1955
Fully relativistic density functional calculations on hydroxylated actinide oxide surfaces Boettger, J. C.; Ray, A. K. International Journal of Quantum Chemistry, Vol. 90, Issue 4-5 https://doi.org/10.1002/qua.10350	journal	January 2002
DFT+U study of the structures and properties of the actinide dioxides Pegg, James T.; Aparicio-Anglès, Xavier; Storr, Mark Journal of Nuclear Materials, Vol. 492 https://doi.org/10.1016/j.jnucmat.2017.05.025	journal	August 2017
Magnetic Susceptibilities of Uranium (IV) and Plutonium (IV) Ions in Cubic Fields Candela, George A.; Hutchison, Clyde A.; Lewis, W. Burton The Journal of Chemical Physics, Vol. 30, Issue 1 https://doi.org/10.1063/1.1729881	journal	January 1959
NMR Evidence for the 8.5 K Phase Transition in Americium Dioxide Tokunaga, Yo; Nishi, Tsuyoshi; Kambe, Shinsaku Journal of the Physical Society of Japan, Vol. 79, Issue 5 https://doi.org/10.1143/JPSJ.79.053705	journal	May 2010
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Density functional theory calculations on magnetic properties of actinide compounds Gryaznov, Denis; Heifets, Eugene; Sedmidubsky, David Physical Chemistry Chemical Physics, Vol. 12, Issue 38 https://doi.org/10.1039/c0cp00372g	journal	January 2010
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
NMR studies of actinide dioxides Tokunaga, Y.; Sakai, H.; Fujimoto, T. Journal of Alloys and Compounds, Vol. 444-445 https://doi.org/10.1016/j.jallcom.2007.03.082	journal	October 2007
Lattice defects and magnetic ordering in plutonium oxides: A hybrid density-functional-theory study of strongly correlated materials Prodan, Ionut D.; Scuseria, Gustavo E.; Sordo, José A. The Journal of Chemical Physics, Vol. 123, Issue 1 https://doi.org/10.1063/1.1953427	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 Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides Prodan, Ionut D.; Scuseria, Gustavo E.; Martin, Richard L. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045104	journal	January 2006
Self-radiation effects on the lattice parameter of 238PuO2 Noe, M.; Fuger, J. Inorganic and Nuclear Chemistry Letters, Vol. 10, Issue 1 https://doi.org/10.1016/0020-1650(74)80211-4	journal	January 1974
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Reaction of Plutonium Dioxide with Water: Formation and Properties of PuO2+x Haschke, J. M. Science, Vol. 287, Issue 5451 https://doi.org/10.1126/science.287.5451.285	journal	January 2000
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction Zhou, Jing; Zhang, Linjuan; Huang, Yu-Cheng Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15925-2	journal	April 2020
LDA+U study of Pu and PuO2 on ground state with spin–orbital coupling Wang, Hao; Konashi, Kenji Journal of Alloys and Compounds, Vol. 533 https://doi.org/10.1016/j.jallcom.2012.03.117	journal	August 2012
Puzzling Lack of Temperature Dependence of the PuO ₂ Magnetic Susceptibility Explained According to Ab Initio Wave Function Calculations Gendron, Frédéric; Autschbach, Jochen The Journal of Physical Chemistry Letters, Vol. 8, Issue 3 https://doi.org/10.1021/acs.jpclett.6b02968	journal	January 2017
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Magnetic susceptibility and spin-lattice interactions in U 1 − x Pu x O 2 single crystals Kolberg, D.; Wastin, F.; Rebizant, J. Physical Review B, Vol. 66, Issue 21 https://doi.org/10.1103/PhysRevB.66.214418	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 Steiner, Soner; Khmelevskyi, Sergii; Marsmann, Martijn Physical Review B, Vol. 93, Issue 22 https://doi.org/10.1103/PhysRevB.93.224425	journal	June 2016
Assessing the performance of recent density functionals for bulk solids Csonka, Gábor I.; Perdew, John P.; Ruzsinszky, Adrienn Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.155107	journal	April 2009
Inhomogeneous Electron Gas Rajagopal, A. K.; Callaway, J. Physical Review B, Vol. 7, Issue 5 https://doi.org/10.1103/physrevb.7.1912	journal	March 1973
Observation of 239Pu Nuclear Magnetic Resonance Yasuoka, H.; Koutroulakis, G.; Chudo, H. Science, Vol. 336, Issue 6083 https://doi.org/10.1126/science.1220801	journal	May 2012
Antiferromagnetism. Theory of Superexchange Interaction Anderson, P. W. Physical Review, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRev.79.350	journal	July 1950
Unusual magnetism of NpO 2 : A study with resonant x-ray scattering Mannix, D.; Lander, G. H.; Rebizant, J. Physical Review B, Vol. 60, Issue 22 https://doi.org/10.1103/PhysRevB.60.15187	journal	December 1999
Magnetic order in NpO2 and UO2 studied by muon spin rotation Kopmann, W.; Litterst, F. J.; Klauß, H. -H Journal of Alloys and Compounds, Vol. 271-273 https://doi.org/10.1016/S0925-8388(98)00112-1	journal	June 1998
First-order phase transition in UO 2 : 235 U and 17 O NMR study Ikushima, K.; Tsutsui, S.; Haga, Y. Physical Review B, Vol. 63, Issue 10 https://doi.org/10.1103/PhysRevB.63.104404	journal	February 2001
Ground-state properties and high-pressure behavior of plutonium dioxide: Density functional theory calculations Zhang, Ping; Wang, Bao-Tian; Zhao, Xian-Geng Physical Review B, Vol. 82, Issue 14 https://doi.org/10.1103/PhysRevB.82.144110	journal	October 2010
What Is the Actual Local Crystalline Structure of Uranium Dioxide, UO ₂ ? A New Perspective for the Most Used Nuclear Fuel Desgranges, L.; Ma, Y.; Garcia, Ph. Inorganic Chemistry, Vol. 56, Issue 1 https://doi.org/10.1021/acs.inorgchem.6b02111	journal	December 2016

Cited By (2)

Magnetic structure of UO ₂ and NpO ₂ by first-principle methods Pegg, James T.; Shields, Ashley E.; Storr, Mark T. Physical Chemistry Chemical Physics, Vol. 21, Issue 2 https://doi.org/10.1039/c8cp03581d	journal	January 2019
Interaction of hydrogen with actinide dioxide (111) surfaces Pegg, James T.; Shields, Ashley E.; Storr, Mark T. The Journal of Chemical Physics, Vol. 150, Issue 13 https://doi.org/10.1063/1.5087577	journal	April 2019

Similar Records

Magnetic order in a quenched-high-temperature-phase of Cu-doped MnBi

Journal Article · 2023 · Journal of Materials Chemistry C · OSTI ID:2350814

Angelo, Gina; Philbrick, Jeremy G.; Zhang, Jian; +2 more

Theory of static and resonance properties of magnetically ordered phases of high-T sub c superconductors in a magnetic field II. RBa sub 2 Cu sub 3 O sub 6+. delta

Journal Article · 1989 · Superconductivity; (USA) · OSTI ID:6925543

Bar'yakhtar, V G; Loktev, V M; Yablonskii, D A

Capturing the ground state of uranium dioxide from first principles: Crystal distortion, magnetic structure, and phonons

Journal Article · 2022 · Physical Review. B · OSTI ID:1888930

Zhou, Shuxiang; Ma, Hao; Xiao, Enda; +5 more

Related Subjects

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Title: Hidden magnetic order in plutonium dioxide nuclear fuel

Citation Formats

References (68)

Cited By (2)

Similar Records

Related Subjects