Unfaulting mechanisms of interstitial Frank loops in fluorite-structured ThO2

Jin, Miaomiao; Miao, Jilang; Zhang, Yongfeng; Khafizov, Marat; Bawane, Kaustubh K.; Kombaiah, Boopathy; Zhang, Yanwen; Hurley, David H.

doi:10.1016/j.scriptamat.2023.115706

Unfaulting mechanisms of interstitial Frank loops in fluorite-structured ThO₂

Journal Article · Mon Aug 21 00:00:00 EDT 2023 · Scripta Materialia

DOI:https://doi.org/10.1016/j.scriptamat.2023.115706· OSTI ID:2336706

^[1]; ^[1]; Zhang, Yongfeng ^[2]; Khafizov, Marat ^[3]; Bawane, Kaustubh K. ^[4]; Kombaiah, Boopathy ^[4]; ^[4]; Hurley, David H. ^[4]

Pennsylvania State Univ., University Park, PA (United States)
Univ. of Wisconsin, Madison, WI (United States)
The Ohio State Univ., Columbus, OH (United States)
Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Unfaulting of Frank loops in irradiated fluorite-structured oxides is of significance for understanding microstructural evolution. However, the mechanisms have not yet been directly observed. To this end, we utilize molecular dynamics to reveal the atomistic details related to the unfaulting process of interstitial Frank loops in ThO₂, which involve a single pair or multiple pairs of co-propagating Shockley partials to annihilate the stacking faults. Here, we find that the unfaulting is achieved via a synchronous shear of the partial pairs to remove the extrinsic stacking fault in the cation sublattice and the intrinsic stacking fault in the anion sublattice. The high mobility of oxygen at the dislocation core may reduce the activation barriers of dislocation nucleation and migration. These findings provide a fundamental understanding of the transformation of faulted loops in irradiated ThO₂, and could be transferable to other fluorite-structured oxides.

View Accepted Manuscript (DOE)

Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

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

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 2336706

Report Number(s):: INL/JOU--24-76672-Rev000

Journal Information:: Scripta Materialia, Journal Name: Scripta Materialia Vol. 237; ISSN 1359-6462

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (31)

Mise en evidence de boucles de dislocation imparfaites dans des echantillons de bioxyde d'uranium irradies Soullard, J. Journal of Nuclear Materials, Vol. 78, Issue 1 https://doi.org/10.1016/0022-3115(78)90511-1	journal	November 1978
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
Growth and instability of charged dislocation loops under irradiation in ceramic materials Ryazanov, A. I.; Yasuda, K.; Kinoshita, C. Journal of Nuclear Materials, Vol. 307-311 https://doi.org/10.1016/S0022-3115(02)01122-4	journal	December 2002
Radiation-induced defect clusters in fully stabilized zirconia irradiated with ions and/or electrons Yasuda, K.; Kinoshita, C.; Matsumura, S. Journal of Nuclear Materials, Vol. 319 https://doi.org/10.1016/S0022-3115(03)00136-3	journal	June 2003
Molecular dynamics study on the formation of stacking fault tetrahedra and unfaulting of Frank loops in fcc metals Kadoyoshi, Tomoko; Kaburaki, Hideo; Shimizu, Futoshi Acta Materialia, Vol. 55, Issue 9 https://doi.org/10.1016/j.actamat.2007.01.010	journal	May 2007
Comprehensive study of vacancy frank loop unfaulting: atomistic simulations and predictive model Chen, Cheng; Zhang, Jing; Song, Jun Acta Materialia, Vol. 208 https://doi.org/10.1016/j.actamat.2021.116745	journal	April 2021
A Combined Atomistic-Continuum Study on the Unfaulting of Single and Multi-layer Interstitial Dislocation Loops in Irradiated FCC and HCP Metals Chen, Cheng; Song, Jun International Journal of Plasticity, Vol. 152 https://doi.org/10.1016/j.ijplas.2022.103231	journal	May 2022
In situ TEM observation of dislocation evolution in Kr-irradiated UO2 single crystal He, Ling-Feng; Gupta, Mahima; Yablinsky, Clarissa A. Journal of Nuclear Materials, Vol. 443, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.06.050	journal	November 2013
Pipe diffusion at dislocations in UO2 Murphy, Samuel T.; Jay, Eleanor E.; Grimes, Robin W. Journal of Nuclear Materials, Vol. 447, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.12.029	journal	April 2014
Empirical potential simulations of interstitial dislocation loops in uranium dioxide Le Prioux, Arno; Fossati, Paul; Maillard, Serge Journal of Nuclear Materials, Vol. 479 https://doi.org/10.1016/j.jnucmat.2016.07.046	journal	October 2016
Full characterization of dislocations in ion-irradiated polycrystalline UO2 Onofri, C.; Legros, M.; Léchelle, J. Journal of Nuclear Materials, Vol. 494 https://doi.org/10.1016/j.jnucmat.2017.07.043	journal	October 2017
The effects of loop size on the unfaulting of Frank loops in heavy ion irradiation Chen, Dongyue; Murakami, Kenta; Dohi, Kenji Journal of Nuclear Materials, Vol. 529 https://doi.org/10.1016/j.jnucmat.2019.151942	journal	February 2020
TEM Characterization of Dislocation Loops in Proton Irradiated Single Crystal ThO2 Bawane, Kaustubh; Liu, Xiang; Yao, Tiankai Journal of Nuclear Materials https://doi.org/10.1016/j.jnucmat.2021.152998	journal	April 2021
Atomistic structure and thermal stability of dislocation loops, stacking fault tetrahedra, and voids in face-centered cubic Fe Dai, C.; Wang, Q.; Saidi, P. Journal of Nuclear Materials, Vol. 563 https://doi.org/10.1016/j.jnucmat.2022.153636	journal	May 2022
Transition pathways in the unfaulting of dislocation loops Kubota, Alison; Wolfer, W. G. Materials Science and Engineering: A, Vol. 400-401 https://doi.org/10.1016/j.msea.2005.01.080	journal	July 2005
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
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
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
Oxygen diffusion in UO2, ThO2 and PuO2. A review Murch, G. E.; Catlow, C. Richard A. Journal of the Chemical Society, Faraday Transactions 2, Vol. 83, Issue 7 https://doi.org/10.1039/f29878301157	journal	January 1987
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Early stages of irradiation induced dislocations in urania Chartier, A.; Onofri, C.; Van Brutzel, L. Applied Physics Letters, Vol. 109, Issue 18 https://doi.org/10.1063/1.4967191	journal	October 2016
Characterization of dislocation loops in CeO ₂ irradiated with high energy Krypton and Xenon Chen, Wei-Ying; Wen, Jianguo; Kirk, Marquis A. Philosophical Magazine, Vol. 93, Issue 36 https://doi.org/10.1080/14786435.2013.838007	journal	December 2013
Radiation damage in uranium dioxide Whapham, A. D.; Sheldon, B. E. Philosophical Magazine, Vol. 12, Issue 120 https://doi.org/10.1080/14786436508228669	journal	December 1965
A many-body potential approach to modelling the thermomechanical properties of actinide oxides Cooper, M. W. D.; Rushton, M. J. D.; Grimes, R. W. Journal of Physics: Condensed Matter, Vol. 26, Issue 10 https://doi.org/10.1088/0953-8984/26/10/105401	journal	February 2014
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
On the elastic–plastic decomposition of crystal deformation at the atomic scale Stukowski, A.; Arsenlis, A. Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 3 https://doi.org/10.1088/0965-0393/20/3/035012	journal	March 2012
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Stacking-fault energy of copper from molecular-dynamics simulations Heino, P.; Perondi, L.; Kaski, K. Physical Review B, Vol. 60, Issue 21 https://doi.org/10.1103/PhysRevB.60.14625	journal	December 1999
U and Xe transport in UO 2 ± x : Density functional theory calculations Andersson, D. A.; Uberuaga, B. P.; Nerikar, P. V. Physical Review B, Vol. 84, Issue 5 https://doi.org/10.1103/PhysRevB.84.054105	journal	August 2011
In Situ Study on the Generation of Radiation Damage in Cubic-Zirconia in the High-Voltage Electron Microscope Baufeld, Bernd; Baither, Dietmar; Messerschmidt, Ulrich Journal of the American Ceramic Society, Vol. 76, Issue 12 https://doi.org/10.1111/j.1151-2916.1993.tb06625.x	journal	December 1993
Dislocation loop evolution in Kr‐irradiated ThO ₂ He, Lingfeng; Yao, Tiankai; Bawane, Kaustubh Journal of the American Ceramic Society, Vol. 105, Issue 8 https://doi.org/10.1111/jace.18478	journal	April 2022

Similar Records

Formation of partial dislocations during intersection of glide dislocations with Frank loops in f.c.c. lattices

Journal Article · Fri Jan 31 23:00:00 EST 1997 · Acta Materialia · OSTI ID:455252

Frank loop unfaulting mechanism in fcc metals during neutron irradiation

Conference · Thu May 01 00:00:00 EDT 1980 · OSTI ID:5311531

Triangular interstitial frank loop dissociation in irradiated metals

Journal Article · Wed Sep 01 00:00:00 EDT 1976 · Scr. Metall.; (United States) · OSTI ID:7330799

Related Subjects

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
36 MATERIALS SCIENCE
Dislocation loop
fluorite structure
unfaulting

Unfaulting mechanisms of interstitial Frank loops in fluorite-structured ThO2

Citation Formats

References (31)

Similar Records

Related Subjects

Unfaulting mechanisms of interstitial Frank loops in fluorite-structured ThO₂