Ab initio molecular dynamics simulations of low-energy recoil events in ThO 2 , CeO 2 , and ZrO 2

Xiao, H. Y.; Zhang, Y.; Weber, W. J.

doi:10.1103/PhysRevB.86.054109

Title: Ab initio molecular dynamics simulations of low-energy recoil events in ThO $_{2}$ , CeO $_{2}$ , and ZrO $_{2}$

Journal Article · Wed Aug 01 00:00:00 EDT 2012 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.86.054109· OSTI ID:1386719

Xiao, H. Y.; Zhang, Y.; Weber, W. J.

Ab initio molecular dynamics simulations of low-energy recoil events in ThO 2 , CeO 2 , and ZrO 2 have been carried out to determine the threshold displacement energies, resulting defect configurations, dynamics of defect generation, and role of charge transfer during the process. The results reveal that, in most cases, these fluorite structure oxides exhibit a similar response to low-energy recoils. A variety of different defect configurations are created, consisting mainly of vacancies and interstitials. Charge transfer occurs during the dynamic displacement process. Local charge redistribution leads to cation and O vacancies being negatively and positively charged, respectively. Likewise, due to charge redistribution, the cation and O interstitials are less positively and negatively charged, respectively, than the ions on lattice sites in perfect MO 2 .

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Materials Science of Actinides (MSA)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0001089

OSTI ID:: 1386719

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 86, Issue 5; 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; ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

References (49)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Oxygen diffusion in relation to p-type doping in uranium dioxide Garcia, P.; Fraczkiewicz, M.; Davoisne, C. Journal of Nuclear Materials, Vol. 400, Issue 2 https://doi.org/10.1016/j.jnucmat.2010.02.019	journal	May 2010
High-pressure x-ray diffraction study of ${CeO}_{2}$ to 70 GPa and pressure-induced phase transformation from the fluorite structure Duclos, Steven J.; Vohra, Yogesh K.; Ruoff, Arthur L. Physical Review B, Vol. 38, Issue 11 https://doi.org/10.1103/PhysRevB.38.7755	journal	October 1988
Radiation damage effects in zirconia Sickafus, K. E.; Matzke, Hj.; Hartmann, Th. Journal of Nuclear Materials, Vol. 274, Issue 1-2 https://doi.org/10.1016/S0022-3115(99)00041-0	journal	August 1999
Defect production in ceramics Zinkle, S. J.; Kinoshita, C. Journal of Nuclear Materials, Vol. 251 https://doi.org/10.1016/S0022-3115(97)00224-9	journal	November 1997
Vacancy and interstitial defects in hafnia Foster, A. S.; Lopez Gejo, F.; Shluger, A. L. Physical Review B, Vol. 65, Issue 17 https://doi.org/10.1103/PhysRevB.65.174117	journal	May 2002
Oxygen Vacancy Formation and Migration in Ce _x Th _{1– x} O ₂ Solid Solution Xiao, H. Y.; Weber, W. J. The Journal of Physical Chemistry B, Vol. 115, Issue 20 https://doi.org/10.1021/jp202016s	journal	May 2011
Threshold defect production in silicon determined by density functional theory molecular dynamics simulations Holmström, E.; Kuronen, A.; Nordlund, K. Physical Review B, Vol. 78, Issue 4 https://doi.org/10.1103/PhysRevB.78.045202	journal	July 2008
Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations Nerikar, Pankaj; Watanabe, Taku; Tulenko, James S. Journal of Nuclear Materials, Vol. 384, Issue 1 https://doi.org/10.1016/j.jnucmat.2008.10.003	journal	January 2009
Atomistic simulation of point defects behavior in ceria Guglielmetti, Aurore; Chartier, Alain; Brutzel, Laurent van Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 266, Issue 24 https://doi.org/10.1016/j.nimb.2008.09.010	journal	December 2008
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
Structural modification of nanocrystalline ceria by ion beams Zhang, Yanwen; Edmondson, Philip D.; Varga, Tamas Physical Chemistry Chemical Physics, Vol. 13, Issue 25 https://doi.org/10.1039/c1cp21335k	journal	January 2011
Calculation of the threshold displacement energies in UO2 using ionic potentials Meis, C.; Chartier, A. Journal of Nuclear Materials, Vol. 341, Issue 1 https://doi.org/10.1016/j.jnucmat.2005.01.001	journal	May 2005
Etude du ralentissement des ions dans une cible diatomique: II—calcul du nombre d'atomes deplacés Soullard, J.; Alamo, Et A. Radiation Effects, Vol. 38, Issue 3-4 https://doi.org/10.1080/00337577808233221	journal	January 1978
Efficacious Form for Model Pseudopotentials Kleinman, Leonard; Bylander, D. M. Physical Review Letters, Vol. 48, Issue 20 https://doi.org/10.1103/PhysRevLett.48.1425	journal	May 1982
Defect-Enhanced Charge Transfer by Ion-Solid Interactions in SiC using Large-Scale Ab Initio Molecular Dynamics Simulations Gao, Fei; Xiao, Haiyan; Zu, Xiaotao Physical Review Letters, Vol. 103, Issue 2 https://doi.org/10.1103/PhysRevLett.103.027405	journal	July 2009
The Compressibility of Media under Extreme Pressures Murnaghan, F. D. Proceedings of the National Academy of Sciences, Vol. 30, Issue 9 https://doi.org/10.1073/pnas.30.9.244	journal	September 1944
Charge states of point defects in uranium oxide calculated with a local hybrid functional for correlated electrons Crocombette, Jean-Paul; Torumba, Doru; Chartier, Alain Physical Review B, Vol. 83, Issue 18 https://doi.org/10.1103/PhysRevB.83.184107	journal	May 2011
Conduction in polar crystals. I. Electrolytic conduction in solid salts Mott, N. F.; Littleton, M. J. Transactions of the Faraday Society, Vol. 34 https://doi.org/10.1039/tf9383400485	journal	January 1938
First-Principles Calculation of Point Defects in Uranium Dioxide Iwasawa, Misako; Chen, Ying; Kaneta, Yasunori MATERIALS TRANSACTIONS, Vol. 47, Issue 11 https://doi.org/10.2320/matertrans.47.2651	journal	January 2006
Ab initio investigation of phase stability of $Y_{2} {Ti}_{2} O_{7}$ and $Y_{2} {Zr}_{2} O_{7}$ under high pressure Xiao, H. Y.; Gao, Fei; Weber, W. J. Physical Review B, Vol. 80, Issue 21 https://doi.org/10.1103/PhysRevB.80.212102	journal	December 2009
Comparison of point-defect clustering in irradiated CeO2 and UO2: A unified view from molecular dynamics simulations and experiments Aidhy, Dilpuneet S.; Wolf, Dieter; El-Azab, Anter Scripta Materialia, Vol. 65, Issue 10 https://doi.org/10.1016/j.scriptamat.2011.07.051	journal	November 2011
Mechanism of Interstitial Oxygen Diffusion in Hafnia Foster, A. S.; Shluger, A. L.; Nieminen, R. M. Physical Review Letters, Vol. 89, Issue 22 https://doi.org/10.1103/PhysRevLett.89.225901	journal	November 2002
Spectroscopic Evidence for Localized and Extended $f$ -Symmetry States in Ce $O_{2}$ Wuilloud, E.; Delley, B.; Schneider, W. -D. Physical Review Letters, Vol. 53, Issue 2 https://doi.org/10.1103/PhysRevLett.53.202	journal	July 1984
First-principles study on cerium ion behavior in irradiated cerium dioxide Iwasawa, Misako; Ohnuma, Toshiharu; Chen, Ying Journal of Nuclear Materials, Vol. 393, Issue 2 https://doi.org/10.1016/j.jnucmat.2009.06.026	journal	September 2009
Radiation effects in crystalline ceramics for the immobilization of high-level nuclear waste and plutonium Weber, W. J.; Ewing, R. C.; Catlow, C. R. A. Journal of Materials Research, Vol. 13, Issue 6 https://doi.org/10.1557/JMR.1998.0205	journal	June 1998
Influence of electronic correlations on the ground-state properties of cerium dioxide Voloshina, Elena; Paulus, Beate The Journal of Chemical Physics, Vol. 124, Issue 23 https://doi.org/10.1063/1.2206187	journal	June 2006
Study on effects of swift heavy ion irradiation in cerium dioxide using synchrotron radiation X-ray absorption spectroscopy Ohno, H.; Iwase, A.; Matsumura, D. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 266, Issue 12-13 https://doi.org/10.1016/j.nimb.2008.03.155	journal	June 2008
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
Electronic Structure and Dielectric Properties of Cubic Zirconia Kobayashi, Shoji; Yamasaki, Atsushi; Fujiwara, Takeo Japanese Journal of Applied Physics, Vol. 42, Issue Part 1, No. 11 https://doi.org/10.1143/JJAP.42.6946	journal	November 2003
Experimental and theoretical determination of the electronic structure and optical properties of three phases of ${ZrO}_{2}$ French, R. H.; Glass, S. J.; Ohuchi, F. S. Physical Review B, Vol. 49, Issue 8 https://doi.org/10.1103/PhysRevB.49.5133	journal	February 1994
Alpha-irradiation damage in CeO ₂ , UO ₂ and PuO ₂ Weber, W. J. Radiation Effects, Vol. 83, Issue 1-2 https://doi.org/10.1080/00337578408215798	journal	January 1984
Electronic structure and ground-state properties of the actinide dioxides Kelly, Paul J.; Brooks, M. S. S. Journal of the Chemical Society, Faraday Transactions 2, Vol. 83, Issue 7 https://doi.org/10.1039/f29878301189	journal	January 1987
Threshold displacement energies and defect formation energies in Y ₂ Ti ₂ O ₇ Xiao, H. Y.; Gao, F.; Weber, W. J. Journal of Physics: Condensed Matter, Vol. 22, Issue 41 https://doi.org/10.1088/0953-8984/22/41/415801	journal	September 2010
The SIESTA method for ab initio order- N materials simulation Soler, José M.; Artacho, Emilio; Gale, Julian D. Journal of Physics: Condensed Matter, Vol. 14, Issue 11 https://doi.org/10.1088/0953-8984/14/11/302	journal	March 2002
Kinetic Monte Carlo model of defect transport and irradiation effects in La-doped CeO2 Oaks, Aaron; Yun, Di; Ye, Bei Journal of Nuclear Materials, Vol. 414, Issue 2 https://doi.org/10.1016/j.jnucmat.2011.02.030	journal	July 2011
Electron energy-dependent formation of dislocation loops in CeO2 Yasunaga, K.; Yasuda, K.; Matsumura, S. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 266, Issue 12-13 https://doi.org/10.1016/j.nimb.2008.03.204	journal	June 2008
Threshold displacement energy in yttria-stabilized zirconia Costantini, Jean-Marc; Beuneu, François physica status solidi (c), Vol. 4, Issue 3 https://doi.org/10.1002/pssc.200673752	journal	March 2007
Structures of ZrO ₂ polymorphs at room temperature by high-resolution neutron powder diffraction Howard, C. J.; Hill, R. J.; Reichert, B. E. Acta Crystallographica Section B Structural Science, Vol. 44, Issue 2 https://doi.org/10.1107/S0108768187010279	journal	April 1988
Radiation damage of UO2 by high-energy heavy ions Hayashi, Kimio; Kikuchi, Hironobu; Fukuda, Kousaku Journal of Nuclear Materials, Vol. 248 https://doi.org/10.1016/S0022-3115(97)00119-0	journal	September 1997
Grain growth and phase stability of nanocrystalline cubic zirconia under ion irradiation Zhang, Yanwen; Jiang, Weilin; Wang, Chongmin Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/PhysRevB.82.184105	journal	November 2010
Paramagnetic defects in electron-irradiated yttria-stabilized zirconia: Effect of yttria content Costantini, Jean-Marc; Beuneu, François; Morrison-Smith, Sarah Journal of Applied Physics, Vol. 110, Issue 12 https://doi.org/10.1063/1.3666062	journal	December 2011
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Payne, M. C.; Teter, M. P.; Allan, D. C. Reviews of Modern Physics, Vol. 64, Issue 4 https://doi.org/10.1103/RevModPhys.64.1045	journal	October 1992
Radiation damage in UO2 by swift heavy ions Wiss, T.; Matzke, Hj.; Trautmann, C. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 122, Issue 3 https://doi.org/10.1016/S0168-583X(96)00754-9	journal	February 1997
Point defects in uranium dioxide: Ab initio pseudopotential approach in the generalized gradient approximation Freyss, Michel; Petit, Thierry; Crocombette, Jean-Paul Journal of Nuclear Materials, Vol. 347, Issue 1-2 https://doi.org/10.1016/j.jnucmat.2005.07.003	journal	December 2005
Plane-wave pseudopotential study of point defects in uranium dioxide Crocombette, J. P.; Jollet, F.; Nga, L. Thien Physical Review B, Vol. 64, Issue 10 https://doi.org/10.1103/PhysRevB.64.104107	journal	August 2001
High voltage electron microscope observations of UO2 Soullard, J. Journal of Nuclear Materials, Vol. 135, Issue 2-3 https://doi.org/10.1016/0022-3115(85)90077-7	journal	October 1985
Defect energetics and Xe diffusion in UO2 and ThO2 Yun, Younsuk; Oppeneer, Peter M.; Kim, Hanchul Acta Materialia, Vol. 57, Issue 5 https://doi.org/10.1016/j.actamat.2008.12.010	journal	March 2009
Electronic Defect Structure of Single-Crystal Th $O_{2}$ by Thermoluminescence Rodine, Elward T.; Land, Peter L. Physical Review B, Vol. 4, Issue 8 https://doi.org/10.1103/PhysRevB.4.2701	journal	October 1971

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Title: Ab initio molecular dynamics simulations of low-energy recoil events in ThO 2 , CeO 2 , and ZrO 2

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Title: Ab initio molecular dynamics simulations of low-energy recoil events in ThO $_{2}$ , CeO $_{2}$ , and ZrO $_{2}$