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Philosophical Magazine B Volume 73, 1996 - Issue 6
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Original Articles

Cohesive properties of UO2

T. Petit CEA-Grenoble, Direction des Reacteurs Nucleaires, Départment de Thermohydraulique et de Physique, Service d'Etudes du Comportement des Combustibles, 17 rue des Martyrs, 38054, Grenoble Cedex 9, France
,
B. Morel CEA-Grenoble, Direction des Reacteurs Nucleaires, Départment de Thermohydraulique et de Physique, Service d'Etudes du Comportement des Combustibles, 17 rue des Martyrs, 38054, Grenoble Cedex 9, France; COMURHEX, BP 29, 26701, Pierrelatte Cedex, France
,
C. Lemaignan CEA-Grenoble, Direction des Reacteurs Nucleaires, Départment de Thermohydraulique et de Physique, Service d'Etudes du Comportement des Combustibles, 17 rue des Martyrs, 38054, Grenoble Cedex 9, France
,
A. Pasturel CNRS, Laboratoire d'Experimentation Numérique, Maison des Magistères, BP 166, 38042, Grenoble Cedex 9, France
&
B. Bigot Ecole Normale Superieure de Lyon, Laboratoire de Chimie Théorique, 46 Allee d'ltalie, 69364, Lyon Cedex 07, France
Pages 893-904 | Received 19 Jan 1996, Accepted 05 Feb 1996, Published online: 27 Sep 2006

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F. Gupta, G. Brillant & A. Pasturel. (2007) Correlation effects and energetics of point defects in uranium dioxide: a first principle investigation. Philosophical Magazine 87:17, pages 2561-2569.
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T. Petit, C. Lemaignan, F. Jollet, B. Bigot & A. Pasturel. (1998) Point defects in uranium dioxide. Philosophical Magazine B 77:3, pages 779-786.
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G. Boureau, S. Carniato, R. Tétot & J.H. Harding. (1997) Simulation Studies of Oxide Materials. Molecular Simulation 20:1-2, pages 27-39.
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S.L. Dudarev, D. Nguyen Manh & A.P. Sutton. (1997) Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide. Philosophical Magazine B 75:5, pages 613-628.
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Articles from other publishers (36)

Shilpa Singh, Yogesh Sonvane, K.A. Nekrasov, A.Ya. Kupryazhkin, P.N. Gajjar & Sanjeev K. Gupta. (2024) A first principles investigation of defect energetics and diffusion in actinide dioxides. Journal of Nuclear Materials 591, pages 154901.
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Michi-To Suzuki, Hiroaki Ikeda & Peter M. Oppeneer. (2018) First-principles Theory of Magnetic Multipoles in Condensed Matter Systems. Journal of the Physical Society of Japan 87:4, pages 041008.
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Andrew Miskowiec. (2018) Metastable electronic states in uranium tetrafluoride. Physical Chemistry Chemical Physics 20:15, pages 10384-10395.
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M. C. Kirkegaard, J. Langford, J. Steill, B. Anderson & A. Miskowiec. (2017) Vibrational properties of anhydrous and partially hydrated uranyl fluoride. The Journal of Chemical Physics 146:2.
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M. A. Korotin, Z. V. Pchelkina, N. A. Skorikov, A. V. Efremov & V. I. Anisimov. (2016) Electronic structure of UO2.12 calculated in the coherent potential approximation taking into account strong electron correlations and spin-orbit coupling. The Physics of Metals and Metallography 117:7, pages 655-664.
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Bo Gyu Jang, Seung Ill Hyun, Moo Hwan Kim, Massoud Kaviany & Ji Hoon Shim. (2015) Origin of f -orbital-bonding insensitivity to spin-orbit coupling in UO 2 . EPL (Europhysics Letters) 112:1, pages 17012.
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Yangzhong Li, Tao Liang, Susan B Sinnott & Simon R Phillpot. (2013) A charge-optimized many-body potential for the U–UO 2 –O 2 system . Journal of Physics: Condensed Matter 25:50, pages 505401.
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M.-T. Suzuki, N. Magnani & P. M. Oppeneer. (2013) Microscopic theory of the insulating electronic ground states of the actinide dioxides AnO (An = U, Np, Pu, Am, and Cm) . Physical Review B 88:19.
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Xiao-Dong Wen, Richard L. Martin, Thomas M. Henderson & Gustavo E. Scuseria. (2012) Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides. Chemical Reviews 113:2, pages 1063-1096.
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Saurabh Bajaj, Cem Sevik, Tahir Cagin, Andres Garay, P.E.A. Turchi & Raymundo Arróyave. (2012) On the limitations of the DFT+U approach to energetics of actinides. Computational Materials Science 59, pages 48-56.
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Hua Y. Geng, Hong X. Song, K. Jin, S. K. Xiang & Q. Wu. (2011) First-principles study on oxidation effects in uranium oxides and high-pressure high-temperature behavior of point defects in uranium dioxide. Physical Review B 84:17.
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Jean-Paul Crocombette, Doru Torumba & Alain Chartier. (2011) Charge states of point defects in uranium oxide calculated with a local hybrid functional for correlated electrons. Physical Review B 83:18.
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Florence Gupta, Alain Pasturel & Guillaume Brillant. (2010) Diffusion of oxygen in uranium dioxide: A first-principles investigation. Physical Review B 81:1.
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Lionel Desgranges, Bertrand Pasquet & Mathieu Fraczkiewicz. (2008) Interpretation of the molybdenum behaviour in irradiated UO2 using a point defect approach. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 266:12-13, pages 3018-3022.
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F.N. Skomurski, L.C. Shuller, R.C. Ewing & U. Becker. (2008) Corrosion of UO2 and ThO2: A quantum-mechanical investigation. Journal of Nuclear Materials 375:3, pages 290-310.
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H. Y. Geng, Y. Chen, Y. Kaneta & M. Kinoshita. (2007) Structural behavior of uranium dioxide under pressure by calculations . Physical Review B 75:5.
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Misako Iwasawa, Ying Chen, Yasunori Kaneta, Toshiharu Ohnuma, Hua-Yun Geng & Motoyasu Kinoshita. (2006) First-Principles Calculation of Point Defects in Uranium Dioxide. MATERIALS TRANSACTIONS 47:11, pages 2651-2657.
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C. Meis & A. Chartier. (2005) Calculation of the threshold displacement energies in UO2 using ionic potentials. Journal of Nuclear Materials 341:1, pages 25-30.
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Robert Laskowski, Georg K. H. Madsen, Peter Blaha & Karlheinz Schwarz. (2004) Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study . Physical Review B 69:14.
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M.C Pujol, M Idiri, L Havela, S Heathman & J Spino. (2004) Bulk and Young’s modulus of doped UO2 by synchrotron diffraction under high pressure and Knoop indentation. Journal of Nuclear Materials 324:2-3, pages 189-197.
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Thierry Petit, Michel Freyss, Philippe Garcia, Philippe Martin, Michel Ripert, Jean-Paul Crocombette & François Jollet. (2003) Molecular modelling of transmutation fuels and targets. Journal of Nuclear Materials 320:1-2, pages 133-137.
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Konstantin N. Kudin, Gustavo E. Scuseria & Richard L. Martin. (2002) Hybrid Density-Functional Theory and the Insulating Gap of . Physical Review Letters 89:26.
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Jean-Paul Crocombette. (2002) Ab initio energetics of some fission products (Kr, I, Cs, Sr and He) in uranium dioxide. Journal of Nuclear Materials 305:1, pages 29-36.
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J. P. Crocombette, F. Jollet, L. Thien Nga & T. Petit. (2001) Plane-wave pseudopotential study of point defects in uranium dioxide. Physical Review B 64:10.
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C.R Stanek & Robin W Grimes. (2000) Comment on `Location of krypton atoms in uranium dioxide' by T. Petit, G. Jomard, C. Lemaignan, B. Bigot and A. Pasturel. Journal of Nuclear Materials 282:2-3, pages 265-266.
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J. C. Boettger & A. K. Ray. (2000) All-electron LCGTO calculations for uranium dioxide. International Journal of Quantum Chemistry 80:4-5, pages 824-830.
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T Petit, G Jomard, C Lemaignan, B Bigot & A Pasturel. (1999) Location of krypton atoms in uranium dioxide. Journal of Nuclear Materials 275:1, pages 119-123.
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R. Troc & D. Kaczorowski. 1999. Binary Actinide Oxides. Binary Actinide Oxides 17 41 .
R. Troc & D. Kaczorowski. 1999. Binary Actinide Oxides. Binary Actinide Oxides 11 12 .
R. Troc & D. Kaczorowski. 1999. Binary Actinide Oxides. Binary Actinide Oxides 5 7 .
R. Troc & D. Kaczorowski. 1999. Binary Actinide Oxides. Binary Actinide Oxides 213 223 .
R. Troc & D. Kaczorowski. 1999. Binary Actinide Oxides. Binary Actinide Oxides 71 85 .
R. Troc & D. Kaczorowski. 1999. Binary Actinide Oxides. Binary Actinide Oxides 56 70 .
S. L. Dudarev, G. A. Botton, S. Y. Savrasov, Z. Szotek, W. M. Temmerman & A. P. Sutton. (1998) Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC-LSDA and EELS Study of UO2 and NiO. physica status solidi (a) 166:1, pages 429-443.
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S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys & A. P. Sutton. (1998) Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study. Physical Review B 57:3, pages 1505-1509.
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F Jollet, T Petit, S Gota, N Thromat, M Gautier-Soyer & A Pasturel. (1997) The electronic structure of uranium dioxide: an oxygen K-edge x-ray absorption study. Journal of Physics: Condensed Matter 9:43, pages 9393-9401.
Crossref

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