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Unfaulting mechanisms of interstitial Frank loops in fluorite-structured ThO2

Journal Article · · Scripta Materialia
 [1];  [1];  [2];  [3];  [4];  [4];  [4];  [4]
  1. Pennsylvania State Univ., University Park, PA (United States)
  2. Univ. of Wisconsin, Madison, WI (United States)
  3. The Ohio State Univ., Columbus, OH (United States)
  4. Idaho National Laboratory (INL), Idaho Falls, ID (United States)
+ Show Author Affiliations
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.
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 journal November 1978
The calculated defect structure of thoria journal August 1983
Growth and instability of charged dislocation loops under irradiation in ceramic materials journal December 2002
Radiation-induced defect clusters in fully stabilized zirconia irradiated with ions and/or electrons journal June 2003
Molecular dynamics study on the formation of stacking fault tetrahedra and unfaulting of Frank loops in fcc metals journal May 2007
Comprehensive study of vacancy frank loop unfaulting: atomistic simulations and predictive model 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 journal May 2022
In situ TEM observation of dislocation evolution in Kr-irradiated UO2 single crystal journal November 2013
Pipe diffusion at dislocations in UO2 journal April 2014
Empirical potential simulations of interstitial dislocation loops in uranium dioxide journal October 2016
Full characterization of dislocations in ion-irradiated polycrystalline UO2 journal October 2017
The effects of loop size on the unfaulting of Frank loops in heavy ion irradiation journal February 2020
TEM Characterization of Dislocation Loops in Proton Irradiated Single Crystal ThO2 journal April 2021
Atomistic structure and thermal stability of dislocation loops, stacking fault tetrahedra, and voids in face-centered cubic Fe journal May 2022
Transition pathways in the unfaulting of dislocation loops 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 journal November 2011
Unraveling small-scale defects in irradiated ThO2 using kinetic Monte Carlo simulations journal June 2022
Oxygen diffusion in UO2, ThO2 and PuO2. A review journal January 1987
A unified formulation of the constant temperature molecular dynamics methods journal July 1984
Early stages of irradiation induced dislocations in urania journal October 2016
Characterization of dislocation loops in CeO 2 irradiated with high energy Krypton and Xenon journal December 2013
Radiation damage in uranium dioxide journal December 1965
A many-body potential approach to modelling the thermomechanical properties of actinide oxides journal February 2014
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal December 2009
On the elastic–plastic decomposition of crystal deformation at the atomic scale journal March 2012
Canonical dynamics: Equilibrium phase-space distributions journal March 1985
Stacking-fault energy of copper from molecular-dynamics simulations journal December 1999
U and Xe transport in UO 2 ± x : Density functional theory calculations journal August 2011
In Situ Study on the Generation of Radiation Damage in Cubic-Zirconia in the High-Voltage Electron Microscope journal December 1993
Dislocation loop evolution in Kr‐irradiated ThO 2 journal April 2022

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Related Subjects

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