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Philosophical Magazine B Volume 77, 1998 - Issue 3
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Original Articles

Point defects in uranium dioxide

T. Petit Commissariat à lÉnergie Atomique Grenoble, Direction des Réacteurs Nucléaires, Departement de Thermohydraulique et de Physique, Service d'Etudes du Comportement des Combustibles, 17 rue des Martyrs, 38054, Grenoble, Cedex, 9, France
,
C. Lemaignan Commissariat à lÉnergie Atomique Grenoble, Direction des Réacteurs Nucléaires, Departement de Thermohydraulique et de Physique, Service d'Etudes du Comportement des Combustibles, 17 rue des Martyrs, 38054, Grenoble, Cedex, 9, France
,
F. Jollet Commissariat à l'Énergie Atomique Saclay, Direction des Sciences de la Matiére, DRECAM, SRSIM, 91191 Gif sur, Yvette, Cedex, France
,
B. Bigot Ecole Normale Supérieure de Lyon, Laboratoire de Chimie Théorique, 46 Allée d'Italie, 69364, Lyon, Cedex, 07, France
&
A. Pasturel CNRS, Laboratoire de Physique et Modelisation des Milieux Condensés, Maison des Magistères, BP 166, 38042, Grenoble, Cedex, 9, France
Pages 779-786 | Received 26 May 1997, Accepted 20 Jun 1997, Published online: 13 Aug 2009

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N.-D. Morelon, D. Ghaleb, J.-M. Delaye & L. Van Brutzel. (2003) A new empirical potential for simulating the formation of defects and their mobility in uranium dioxide. Philosophical Magazine 83:13, pages 1533-1555.
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Articles from other publishers (53)

Seyed Mehrdad Zamzamian, Ahmadreza Zolfaghari & Zahra Kowsar. (2022) Molecular dynamics investigation of xenon, uranium, and oxygen diffusion in UO2 nuclear fuel. Computational Materials Science 211, pages 111553.
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L. Yang & B.D. Wirth. (2021) Clustering of excess oxygen in uranium dioxide: A first-principles study. Journal of Nuclear Materials 554, pages 153087.
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Jean-Paul Crocombette & François Willaime. 2020. Comprehensive Nuclear Materials. Comprehensive Nuclear Materials 517 543 .
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Alex Resnick, Katherine Mitchell, Jungkyu Park, Eduardo B. Farfán & Tien Yee. (2019) Thermal transport study in actinide oxides with point defects. Nuclear Engineering and Technology 51:5, pages 1398-1405.
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Fabien Bruneval, Michel Freyss & Jean-Paul Crocombette. (2018) Lattice constant in nonstoichiometric uranium dioxide from first principles. Physical Review Materials 2:2.
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Miao He, Shi Yu Du & De Jun Wang. (2017) RETRACTED: First-Principles Study of Advanced Nuclear Materials: Defect Behavior and Fission Products in U-Si System. Key Engineering Materials 753, pages 134-140.
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Bingyun Ao & Haiyan Lu. (2016) First-principles energetics of rare gases incorporation into uranium dioxide. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 373, pages 102-109.
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A.S. Boyarchenkov, S.I. Potashnikov, K.A. Nekrasov & A.Ya. Kupryazhkin. (2013) Investigation of cation self-diffusion mechanisms in UO2±x using molecular dynamics. Journal of Nuclear Materials 442:1-3, pages 148-161.
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B Dorado, M Freyss, B Amadon, M Bertolus, G Jomard & P Garcia. (2013) Advances in first-principles modelling of point defects in UO 2 : f electron correlations and the issue of local energy minima . Journal of Physics: Condensed Matter 25:33, pages 333201.
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C. Berthinier, C. Rado, C. Chatillon & F. Hodaj. (2013) Thermodynamic assessment of oxygen diffusion in non-stoichiometric UO2±x from experimental data and Frenkel pair modeling. Journal of Nuclear Materials 433:1-3, pages 265-286.
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Anne M. Chaka, Gloria A.E. Oxford, Joanne E. Stubbs, Peter J. Eng & John R. Bargar. (2012) Density-functional theory investigation of oxidative corrosion of UO2. Computational and Theoretical Chemistry 987, pages 90-102.
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Minki Hong, Simon R. Phillpot, Chan-Woo Lee, Pankaj Nerikar, Blas P. Uberuaga, Christopher R. Stanek & Susan B. Sinnott. (2012) Solubility and clustering of ruthenium fission products in uranium dioxide as determined by density functional theory. Physical Review B 85:14.
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Jean-Paul Crocombette. (2012) Influence of charge states on energies of point defects and clusters in uranium dioxide. Physical Review B 85:14.
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J.-P. Crocombette & F. Willaime. 2012. Comprehensive Nuclear Materials. Comprehensive Nuclear Materials 223 248 .
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Heming He, Z. Qin & D.W. Shoesmith. (2010) Characterizing the relationship between hyperstoichiometry, defect structure and local corrosion kinetics of uranium dioxide. Electrochimica Acta 56:1, pages 53-60.
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Qiuyun Chen, Xinchun Lai, Tao Tang, Bin Bai, Mingfu Chu, Yongbin Zhang & Shiyong Tan. (2010) First-principles study of the electronic structure and optical properties of UO2. Journal of Nuclear Materials 401:1-3, pages 118-123.
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Chen Qiu-Yun, Lai Xin-Chun, Wang Xiao-Ying, Zhang Yong-Bin & Tan Shi-Yong. (2010) First-principles study of the electronic structure and optical properties of UO2. Acta Physica Sinica 59:7, pages 4945.
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Yu.F. Zhukovskii, D. Bocharov & E.A. Kotomin. (2009) Chemisorption of a molecular oxygen on the UN(001) surface: Ab initio calculations. Journal of Nuclear Materials 393:3, pages 504-507.
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Boris Dorado, Bernard Amadon, Michel Freyss & Marjorie Bertolus. (2009) calculations of the ground state and metastable states of uranium dioxide . Physical Review B 79:23.
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B. Dorado, M. Freyss & G. Martin. (2009) GGA+U study of the incorporation of iodine in uranium dioxide. The European Physical Journal B 69:2, pages 203-209.
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Denis Gryaznov, Eugene Heifets & Eugene Kotomin. (2009) Ab initio DFT+U study of He atom incorporation into UO2 crystals. Physical Chemistry Chemical Physics 11:33, pages 7241.
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Yu.F. Zhukovskii, D. Bocharov, E.A. Kotomin, R.A. Evarestov & A.V. Bandura. (2009) First principles calculations of oxygen adsorption on the UN(001) surface. Surface Science 603:1, pages 50-53.
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Pankaj Nerikar, Taku Watanabe, James S. Tulenko, Simon R. Phillpot & Susan B. Sinnott. (2009) Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations. Journal of Nuclear Materials 384:1, pages 61-69.
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. 2009. Charged Semiconductor Defects. Charged Semiconductor Defects 131 194 .
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Younsuk Yun, Hanchul Kim, Heemoon Kim & Kwangheon Park. (2008) Atomic diffusion mechanism of Xe in UO2. Journal of Nuclear Materials 378:1, pages 40-44.
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G. Brillant & A. Pasturel. (2008) Study of Ba and Zr stability in by density functional calculations . Physical Review B 77:18.
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Hua Y. Geng, Ying Chen, Yasunori Kaneta, Misako Iwasawa, Toshiharu Ohnuma & Motoyasu Kinoshita. (2008) Point defects and clustering in uranium dioxide by calculations . Physical Review B 77:10.
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Ying Chen, Misako Iwasawa, Yasunori Kaneta, Toshiharu Ohnuma, Hua Yun Geng & Motoyasu Kinoshita. (2007) First Principles Study of Point Defects in Uranium Dioxide. Materials Science Forum 561-565, pages 1971-1974.
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D. Terentyev. (2007) Molecular dynamics study of oxygen transport and thermal properties of mixed oxide fuels. Computational Materials Science 40:3, pages 319-326.
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K. Govers, S. Lemehov, M. Hou & M. Verwerft. (2007) Comparison of interatomic potentials for UO2. Part I: Static calculations. Journal of Nuclear Materials 366:1-2, pages 161-177.
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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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Edmund G. Seebauer & Meredith C. Kratzer. (2006) Charged point defects in semiconductors. Materials Science and Engineering: R: Reports 55:3-6, pages 57-149.
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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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Michel Freyss, Thierry Petit & Jean-Paul Crocombette. (2005) Point defects in uranium dioxide: Ab initio pseudopotential approach in the generalized gradient approximation. Journal of Nuclear Materials 347:1-2, pages 44-51.
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P. Ruello, L. Desgranges, G. Baldinozzi, G. Calvarin, T. Hansen, G. Petot-Ervas & C. Petot. (2005) Heat capacity anomaly in UO2 in the vicinity of 1300K: an improved description based on high resolution X-ray and neutron powder diffraction studies. Journal of Physics and Chemistry of Solids 66:5, pages 823-831.
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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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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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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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S. V. Chong & H. Idriss. (2000) Reactions of acetic acid on UO2(111) single crystal surfaces. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 18:4, pages 1900-1905.
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Hicham Idriss & Mark A. Barteau. 2000. Impact of Surface Science on Catalysis. Impact of Surface Science on Catalysis 261 331 .
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R. Troc & D. Kaczorowski. 1999. Binary Actinide Oxides. Binary Actinide Oxides 17 41 .
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