Establishing the temperature and orientation dependence of the threshold displacement energy in ThO2 via molecular dynamics simulations

Yu, Lin-Chieh; Zhou, Shuxiang; Jin, Miaomiao; Khafizov, Marat; Hurley, David; Zhang, Yongfeng

doi:10.1016/j.nme.2024.101774

Title: Establishing the temperature and orientation dependence of the threshold displacement energy in ThO2 via molecular dynamics simulations

Journal Article · 01 December 2024 · Nuclear Materials and Energy

DOI: https://doi.org/10.1016/j.nme.2024.101774 · OSTI ID:2474353

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Sponsoring Organization:: USDOE

OSTI ID:: 2474353

Journal Information:: Nuclear Materials and Energy, Journal Name: Nuclear Materials and Energy Journal Issue: C Vol. 41; ISSN 2352-1791

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

References (64)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
The Stopping and Range of Ions in Matter Ziegler, James F.; Biersack, Jochen P. Treatise on Heavy-Ion Science https://doi.org/10.1007/978-1-4615-8103-1_3	book	January 1985
The calculated defect structure of thoria Colbourn, E. A.; Mackrodt, W. C. Journal of Nuclear Materials, Vol. 118, Issue 1 https://doi.org/10.1016/0022-3115(83)90178-2	journal	August 1983
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
A proposed method of calculating displacement dose rates Norgett, M. J.; Robinson, M. T.; Torrens, I. M. Nuclear Engineering and Design, Vol. 33, Issue 1 https://doi.org/10.1016/0029-5493(75)90035-7	journal	August 1975
Primary Radiation Damage Formation Stoller, R. E. Comprehensive Nuclear Materials https://doi.org/10.1016/B978-0-08-056033-5.00027-6	book	January 2012
Fuel Performance of Light Water Reactors (Uranium Oxide and MOX) Baron, D. D.; Hallstadius, L. Comprehensive Nuclear Materials, p. 481-514 https://doi.org/10.1016/B978-0-08-056033-5.00040-9	book	January 2012
Electron irradiation of single crystal thorium dioxide and electron transfer reactions Griffiths, Trevor R.; Dixon, James Inorganica Chimica Acta, Vol. 300-302 https://doi.org/10.1016/S0020-1693(99)00597-6	journal	April 2000
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
Displacement threshold energies in β-SiC Devanathan, R.; Diaz de la Rubia, T.; Weber, W. J. Journal of Nuclear Materials, Vol. 253, Issue 1-3 https://doi.org/10.1016/S0022-3115(97)00304-8	journal	March 1998
The high burn-up structure in nuclear fuel Rondinella, Vincenzo V.; Wiss, Thierry Materials Today, Vol. 13, Issue 12 https://doi.org/10.1016/S1369-7021(10)70221-2	journal	December 2010
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
Stability and migration of charged oxygen interstitials in ThO2 and CeO2 Xiao, H. Y.; Zhang, Y.; Weber, W. J. Acta Materialia, Vol. 61, Issue 20 https://doi.org/10.1016/j.actamat.2013.09.001	journal	December 2013
An integrated experimental and computational investigation of defect and microstructural effects on thermal transport in thorium dioxide Dennett, Cody A.; Deskins, W. Ryan; Khafizov, Marat Acta Materialia, Vol. 213 https://doi.org/10.1016/j.actamat.2021.116934	journal	July 2021
Preferential Cu precipitation at extended defects in bcc Fe: An atomistic study Zhang, Yongfeng; Millett, Paul C.; Tonks, Michael R. Computational Materials Science, Vol. 101 https://doi.org/10.1016/j.commatsci.2015.01.041	journal	April 2015
Primary radiation damage on displacement cascades in UO2, ThO2 and (U0.5Th0.5)O2 Rahman, M. J.; Cooper, M. W. D.; Szpunar, B. Computational Materials Science, Vol. 154 https://doi.org/10.1016/j.commatsci.2018.08.024	journal	November 2018
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
Trapping and diffusion of fission products in ThO2 and CeO2 Xiao, H. Y.; Zhang, Y.; Weber, W. J. Journal of Nuclear Materials, Vol. 414, Issue 3 https://doi.org/10.1016/j.jnucmat.2011.05.037	journal	July 2011
Effects of the short-range repulsive potential on cascade damage in iron Byggmästar, J.; Granberg, F.; Nordlund, K. Journal of Nuclear Materials, Vol. 508 https://doi.org/10.1016/j.jnucmat.2018.06.005	journal	September 2018
Primary radiation damage: A review of current understanding and models Nordlund, Kai; Zinkle, Steven J.; Sand, Andrea E. Journal of Nuclear Materials, Vol. 512 https://doi.org/10.1016/j.jnucmat.2018.10.027	journal	December 2018
Atomistic modeling of out-of-pile xenon diffusion by vacancy clusters in UO2 Perriot, Romain; Matthews, Christopher; Cooper, Michael W. D. Journal of Nuclear Materials, Vol. 520 https://doi.org/10.1016/j.jnucmat.2019.03.050	journal	July 2019
Calculation of threshold displacement energies in UO2 Dacus, Benjamin; Beeler, Benjamin; Schwen, Daniel Journal of Nuclear Materials, Vol. 520 https://doi.org/10.1016/j.jnucmat.2019.04.002	journal	July 2019
Thermal and diffusional properties of (Th,Np)O2 and (U,Np)O2 mixed oxides Ghosh, P. S.; Arya, A.; Kuganathan, N. Journal of Nuclear Materials, Vol. 521 https://doi.org/10.1016/j.jnucmat.2019.04.039	journal	August 2019
An AIMD+U simulation of low-energy displacement events in UO2 Jiang, Ming; Gong, Hengfeng; Zhou, Birong Journal of Nuclear Materials, Vol. 540 https://doi.org/10.1016/j.jnucmat.2020.152379	journal	November 2020
SRIM – The stopping and range of ions in matter (2010) Ziegler, James F.; Ziegler, M. D.; Biersack, J. P. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 11-12 https://doi.org/10.1016/j.nimb.2010.02.091	journal	June 2010
Displacement threshold and Frenkel pair formation energy in ionic systems Kittiratanawasin, L.; Smith, Roger; Uberuaga, B. P. 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.2010.04.024	journal	October 2010
Raman and photoluminescence evaluation of ion-induced damage uniformity in ThO2 Rickert, Karl; Prusnick, Timothy A.; Hunt, Eric Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 515 https://doi.org/10.1016/j.nimb.2022.01.011	journal	March 2022
Unraveling small-scale defects in irradiated ThO2 using kinetic Monte Carlo simulations Jiang, Chao; He, Lingfeng; Dennett, Cody A. Scripta Materialia, Vol. 214 https://doi.org/10.1016/j.scriptamat.2022.114684	journal	June 2022
Point defects and non-stoichiometry in thoria Murphy, S. T.; Cooper, M. W. D.; Grimes, R. W. Solid State Ionics, Vol. 267 https://doi.org/10.1016/j.ssi.2014.09.017	journal	December 2014
Thermal Energy Transport in Oxide Nuclear Fuel Hurley, David H.; El-Azab, Anter; Bryan, Matthew S. Chemical Reviews, Vol. 122, Issue 3 https://doi.org/10.1021/acs.chemrev.1c00262	journal	December 2021
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
Thermophysical properties and oxygen transport in (Thx,Pu1−x)O2 Galvin, C. O. T.; Cooper, M. W. D.; Rushton, M. J. D. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep36024	journal	October 2016
Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO ₂ –UO ₂ solid solutions Liu, B.; Aidhy, D. S.; Zhang, Y. Phys. Chem. Chem. Phys., Vol. 16, Issue 46 https://doi.org/10.1039/C4CP03660C	journal	January 2014
Structural dynamics of Schottky and Frenkel defects in ThO₂: a density-functional theory study Moxon, Samuel; Skelton, Jonathan; Tse, Joshua S. Journal of Materials Chemistry A, Vol. 10, Issue 4 https://doi.org/10.1039/D1TA10072F	journal	January 2022
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
The influence of lattice defects, recombination, and clustering on thermal transport in single crystal thorium dioxide Dennett, Cody A.; Hua, Zilong; Khanolkar, Amey APL Materials, Vol. 8, Issue 11 https://doi.org/10.1063/5.0025384	journal	November 2020
Thermal conductivity of ThO ₂ : Effect of point defect disorder Deskins, W. Ryan; Hamed, Ahmed; Kumagai, Tomohisa Journal of Applied Physics, Vol. 129, Issue 7 https://doi.org/10.1063/5.0038117	journal	February 2021
A first-principles investigation of point defect structure and energetics in ThO2 Singh, Maniesha; Kumagai, Tomohisa; El-Azab, Anter Journal of Applied Physics, Vol. 132, Issue 13 https://doi.org/10.1063/5.0087369	journal	October 2022
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
The threshold energy for atom displacement in irradiated copper studied by high-voltage electron microscopy Urban, K.; Yoshida, N. Philosophical Magazine A, Vol. 44, Issue 5 https://doi.org/10.1080/01418618108235802	journal	November 1981
Molecular dynamics studies of displacement cascades in the uranium dioxide matrix Van Brutzel, L.; Delaye, J. -M.; Ghaleb, D. Philosophical Magazine, Vol. 83, Issue 36 https://doi.org/10.1080/14786430310001616081	journal	December 2003
The Displacement of Atoms in Solids by Radiation Kinchin, G. H.; Pease, R. S. Reports on Progress in Physics, Vol. 18, Issue 1 https://doi.org/10.1088/0034-4885/18/1/301	journal	January 1955
Thermal Conductivity of Some Alkali Halides Containing F Centers Walker, Charles T. Physical Review, Vol. 132, Issue 5 https://doi.org/10.1103/PhysRev.132.1963	journal	December 1963
F Centers in Thorium Oxide Neeley, V. I.; Gruber, J. B.; Gray, W. J. Physical Review, Vol. 158, Issue 3 https://doi.org/10.1103/PhysRev.158.809	journal	June 1967
Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels Morse, Philip M. Physical Review, Vol. 34, Issue 1 https://doi.org/10.1103/PhysRev.34.57	journal	July 1929
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals Daw, Murray S.; Baskes, M. I. Physical Review B, Vol. 29, Issue 12 https://doi.org/10.1103/PhysRevB.29.6443	journal	June 1984
Defect production in collision cascades in elemental semiconductors and fcc metals Nordlund, K.; Ghaly, M.; Averback, R. S. Physical Review B, Vol. 57, Issue 13 https://doi.org/10.1103/PhysRevB.57.7556	journal	April 1998
Basic mechanisms of Frenkel pair recombinations in UO 2 fluorite structure calculated by molecular dynamics simulations Van Brutzel, L.; Chartier, A.; Crocombette, J. P. Physical Review B, Vol. 78, Issue 2 https://doi.org/10.1103/PhysRevB.78.024111	journal	July 2008
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
Systematic calculation of threshold displacement energies: Case study in rutile Robinson, M.; Marks, N. A.; Whittle, K. R. Physical Review B, Vol. 85, Issue 10 https://doi.org/10.1103/PhysRevB.85.104105	journal	March 2012
Influence of charge states on energies of point defects and clusters in uranium dioxide Crocombette, Jean-Paul Physical Review B, Vol. 85, Issue 14 https://doi.org/10.1103/PhysRevB.85.144101	journal	April 2012
First-principles calculations of uranium diffusion in uranium dioxide Dorado, Boris; Andersson, David A.; Stanek, Christopher R. Physical Review B, Vol. 86, Issue 3 https://doi.org/10.1103/PhysRevB.86.035110	journal	July 2012
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. Physical Review B, Vol. 86, Issue 5 https://doi.org/10.1103/PhysRevB.86.054109	journal	August 2012
Sensitivity of the threshold displacement energy to temperature and time Robinson, M.; Marks, N. A.; Lumpkin, G. R. Physical Review B, Vol. 86, Issue 13 https://doi.org/10.1103/PhysRevB.86.134105	journal	October 2012
F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches Karsai, Ferenc; Tiwald, Paul; Laskowski, Robert Physical Review B, Vol. 89, Issue 12 https://doi.org/10.1103/PhysRevB.89.125429	journal	March 2014
Importance of elastic finite-size effects: Neutral defects in ionic compounds Burr, P. A.; Cooper, M. W. D. Physical Review B, Vol. 96, Issue 9 https://doi.org/10.1103/PhysRevB.96.094107	journal	September 2017
Atomistic simulation of displacement damage and effective nonionizing energy loss in InAs Chen, Nanjun; Huang, Danhong; Heller, Eric R. Physical Review Materials, Vol. 5, Issue 3 https://doi.org/10.1103/PhysRevMaterials.5.033603	journal	March 2021
Anisotropy of electron radiation damage in metal crystals Vajda, Peter Reviews of Modern Physics, Vol. 49, Issue 3 https://doi.org/10.1103/RevModPhys.49.481	journal	July 1977
Opportunities for Advanced Ceramics and Composites in the Nuclear Sector Lee, William Edward; Gilbert, Matthew; Murphy, Samuel Thomas Journal of the American Ceramic Society, Vol. 96, Issue 7 https://doi.org/10.1111/jace.12406	journal	June 2013
Calculation of diffusion coefficients of defects and ions in UO2 Kuksin, A. Yu.; Smirnova, D. E. Physics of the Solid State, Vol. 56, Issue 6 https://doi.org/10.1134/S1063783414060201	journal	June 2014
Atomistic Study for the Tantalum and Tantalum–Tungsten Alloy Threshold Displacement Energy under Local Strain Bany Salman, Mohammad; Park, Minkyu; Banisalman, Mosab Jaser International Journal of Molecular Sciences, Vol. 24, Issue 4 https://doi.org/10.3390/ijms24043289	journal	February 2023
Influence of Elevated Temperature on Color Centers in LiF Crystals and Their Photoluminescence Sankowska, Małgorzata; Bilski, Pawel; Marczewska, Barbara Materials, Vol. 16, Issue 4 https://doi.org/10.3390/ma16041489	journal	February 2023
Fast Anion Defect Recovery through Superionic-Type Hopping Displacements in UO₂Following Radiation Annamareddy, Ajay; Eapen, Jacob Defect and Diffusion Forum, Vol. 375 https://doi.org/10.4028/www.scientific.net/DDF.375.43	journal	May 2017

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