Evolution of dislocation loops in irradiated α-Uranium: An atomistically-informed cluster dynamics investigation

Mazumder, Sanjoy Kumar; Yao, Tiankai; El-Azab, Anter

doi:10.1016/j.actamat.2024.119728

Title: Evolution of dislocation loops in irradiated α-Uranium: An atomistically-informed cluster dynamics investigation

Journal Article · 06 February 2024 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2024.119728 · OSTI ID:2447999

Mazumder, Sanjoy Kumar ^[1]; Yao, Tiankai ^[2]; El-Azab, Anter ^[1]

Purdue Univ., West Lafayette, IN (United States)
Idaho National Laboratory (INL), Idaho Falls, ID (United States)

An atomistically-informed mean field cluster dynamics model has been developed to investigate the nucleation and growth of prismatic loops in irradiated a-Uranium. TEM analysis of neutron irradiated a-Uranium shows the evolution of self-interstitial atom and vacancy loops on (010) and (100) crystallographic planes, respectively, resulting in an anisotropic lattice swelling of its face-centered orthorhombic crystal. To provide model parameters, the crystallography of loops and the binding energy of point defects to these loops were studied using an angular dependent EAM potential and classical molecular dynamics (MD) simulations. Furthermore, using the bond-boost hyperdynamics method, the anisotropic diffusion of interstitials and vacancies in a-Uranium was investigated. Here, the mechanisms of point defect diffusion and the associated migration energies were reported and compared with previous DFT studies. The energetics and kinetic quantities mentioned above were used in the cluster dynamics model to predict the cluster density as a function of dose rate, dose and temperature and the results were compared to the reported neutron irradiation experiments. The model predictions reveal an accumulation of small sized vacancy loops along with a population of large and growing self-interstitial loops, which closely corresponds to the TEM observations.

View Accepted Manuscript (DOE)

Cite

Export

Save

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:: 2447999

Report Number(s):: INL/JOU--24-80825-Rev000

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 270; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (40)

Irradiation growth during fission fragment and proton bombardment of uranium McElroy, R. J. Journal of Nuclear Materials, Vol. 90, Issue 1-3 https://doi.org/10.1016/0022-3115(80)90268-8	journal	May 1980
Theory and experimental background on dimensional changes in irradiated alloys Mansur, L. K. Journal of Nuclear Materials, Vol. 216 https://doi.org/10.1016/0022-3115(94)90009-4	journal	October 1994
Microstructure modelling of ferritic alloys under high flux 1 MeV electron irradiations Hardouin Duparc, A.; Moingeon, C.; Smetniansky-de-Grande, N. Journal of Nuclear Materials, Vol. 302, Issue 2-3 https://doi.org/10.1016/S0022-3115(02)00776-6	journal	April 2002
Off-stoichiometric defect clustering in irradiated oxides Khalil, Sarah; Allen, Todd; EL-Azab, Anter Chemical Physics, Vol. 487 https://doi.org/10.1016/j.chemphys.2017.01.014	journal	April 2017
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Irradiation damage in 304 and 316 stainless steels: experimental investigation and modeling. Part I: Evolution of the microstructure Pokor, C.; Brechet, Y.; Dubuisson, P. Journal of Nuclear Materials, Vol. 326, Issue 1 https://doi.org/10.1016/j.jnucmat.2003.11.007	journal	March 2004
Effect of self-interstitial diffusion anisotropy in electron-irradiated zirconium: A cluster dynamics modeling Christien, F.; Barbu, A. Journal of Nuclear Materials, Vol. 346, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2005.06.024	journal	November 2005
First-principles calculations of the stability and incorporation of helium, xenon and krypton in uranium Beeler, B.; Good, B.; Rashkeev, S. Journal of Nuclear Materials, Vol. 425, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.08.014	journal	June 2012
Investigation of point defects diffusion in bcc uranium and U–Mo alloys Smirnova, D. E.; Kuksin, A. Yu.; Starikov, S. V. Journal of Nuclear Materials, Vol. 458 https://doi.org/10.1016/j.jnucmat.2014.12.080	journal	March 2015
Cluster dynamics modeling of the effect of high dose irradiation and helium on the microstructure of austenitic stainless steels Brimbal, Daniel; Fournier, Lionel; Barbu, Alain Journal of Nuclear Materials, Vol. 468 https://doi.org/10.1016/j.jnucmat.2015.11.007	journal	January 2016
Lattice expansion by intrinsic defects in uranium by molecular dynamics simulation Li, Yangzhong; Chernatynskiy, Aleksandr; Kennedy, J. Rory Journal of Nuclear Materials, Vol. 475 https://doi.org/10.1016/j.jnucmat.2016.03.018	journal	July 2016
Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties Starikov, S. V.; Kolotova, L. N.; Kuksin, A. Yu. Journal of Nuclear Materials, Vol. 499 https://doi.org/10.1016/j.jnucmat.2017.11.047	journal	February 2018
Calculation of the displacement energy of α and γ uranium Beeler, Benjamin; Zhang, Yongfeng; Okuniewski, Maria Journal of Nuclear Materials, Vol. 508 https://doi.org/10.1016/j.jnucmat.2018.05.039	journal	September 2018
Cluster dynamics simulation of uranium self-diffusion during irradiation in UO2 Matthews, Christopher; Perriot, Romain; Cooper, Michael W. D. Journal of Nuclear Materials, Vol. 527 https://doi.org/10.1016/j.jnucmat.2019.151787	journal	December 2019
Cluster dynamics simulation of xenon diffusion during irradiation in UO2 Matthews, Christopher; Perriot, Romain; Cooper, M. W. D. Journal of Nuclear Materials, Vol. 540 https://doi.org/10.1016/j.jnucmat.2020.152326	journal	November 2020
Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels Liu, X. -Y.; Matthews, C.; Jiang, W. Journal of Nuclear Materials, Vol. 561 https://doi.org/10.1016/j.jnucmat.2022.153539	journal	April 2022
An atomistic study of fundamental bulk and defect properties in α-uranium Wang, Yuhao; Beeler, Benjamin; Jokisaari, Andrea Journal of Nuclear Materials, Vol. 576 https://doi.org/10.1016/j.jnucmat.2023.154289 154289	journal	April 2023
Microstructural and phase changes in alpha uranium investigated via in-situ studies and molecular dynamics Di Lemma, Fidelma G.; Yao, Tiankai; Salvato, Daniele Journal of Nuclear Materials, Vol. 577 https://doi.org/10.1016/j.jnucmat.2023.154341	journal	April 2023
Evolution of dislocation loops and voids in post-irradiation annealed ThO2: A combined in-situ TEM and cluster dynamics investigation Mazumder, Sanjoy Kumar; Bawane, Kaustubh; Mann, J. Matthew Journal of Nuclear Materials, Vol. 586 https://doi.org/10.1016/j.jnucmat.2023.154686	journal	December 2023
Accelerated molecular dynamics with the bond-boost method Miron, Radu A.; Fichthorn, Kristen A. The Journal of Chemical Physics, Vol. 119, Issue 12 https://doi.org/10.1063/1.1603722	journal	September 2003
Anisotropy of Self‐Diffusion in Alpha Uranium Rothman, S. J.; Hines, J. J.; Gray, J. Journal of Applied Physics, Vol. 33, Issue 6 https://doi.org/10.1063/1.1728906	journal	June 1962
A method for accelerating the molecular dynamics simulation of infrequent events Voter, Arthur F. The Journal of Chemical Physics, Vol. 106, Issue 11 https://doi.org/10.1063/1.473503	journal	March 1997
Temperature-accelerated dynamics for simulation of infrequent events So/rensen, Mads R.; Voter, Arthur F. The Journal of Chemical Physics, Vol. 112, Issue 21 https://doi.org/10.1063/1.481576	journal	June 2000
CVODE, A Stiff/Nonstiff ODE Solver in C Cohen, Scott D.; Hindmarsh, Alan C.; Dubois, Paul F. Computers in Physics, Vol. 10, Issue 2 https://doi.org/10.1063/1.4822377	journal	January 1996
Local hyperdynamics Kim, Soo Young; Perez, Danny; Voter, Arthur F. The Journal of Chemical Physics, Vol. 139, Issue 14 https://doi.org/10.1063/1.4824389	journal	October 2013
Defect production, annealing kinetics and damage evolution in α-Fe: An atomic-scale computer simulation Soneda, N.; de la Rubia, T. Diaz Philosophical Magazine A, Vol. 78, Issue 5 https://doi.org/10.1080/01418619808239970	journal	November 1998
Cluster dynamics simulation of point defect clusters in neutron irradiated pure iron Gokhman, A.; Bergner, F. Radiation Effects and Defects in Solids, Vol. 165, Issue 3 https://doi.org/10.1080/10420151003631928	journal	March 2010
Dislocation loops and irradiation growth in alpha uranium Hudson, B.; Westmacott, K. H.; Makin, M. J. Philosophical Magazine, Vol. 7, Issue 75 https://doi.org/10.1080/14786436208212172	journal	March 1962
The crystallography and burgers vectors of dislocation loops in α-uranium Hudson, B. Philosophical Magazine, Vol. 10, Issue 108 https://doi.org/10.1080/14786436408225403	journal	December 1964
Calculations for the stability of voids, stacking-fault tetrahedra, and dislocation loops in nickel Johnson, R. A. Philosophical Magazine, Vol. 16, Issue 141 https://doi.org/10.1080/14786436708220864	journal	September 1967
First-principles study of diffusion of interstitial and vacancy in α U–Zr Huang, Gui-Yang; Wirth, Brian D. Journal of Physics: Condensed Matter, Vol. 23, Issue 20 https://doi.org/10.1088/0953-8984/23/20/205402	journal	May 2011
Crystal Structure Variations in Alpha Uranium at Low Temperatures Barrett, C. S.; Mueller, M. H.; Hitterman, R. L. Physical Review, Vol. 129, Issue 2 https://doi.org/10.1103/PhysRev.129.625	journal	January 1963
Phase diagram of uranium at high pressures and temperatures Yoo, Choong-Shik; Cynn, Hyunchae; Söderlind, Per Physical Review B, Vol. 57, Issue 17 https://doi.org/10.1103/PhysRevB.57.10359	journal	May 1998
Parallel replica method for dynamics of infrequent events Voter, Arthur F. Physical Review B, Vol. 57, Issue 22 https://doi.org/10.1103/PhysRevB.57.R13985	journal	June 1998
Evaluation of first-principles techniques for obtaining materials parameters of α -uranium and the (001) α -uranium surface Taylor, Christopher D. Physical Review B, Vol. 77, Issue 9 https://doi.org/10.1103/PhysRevB.77.094119	journal	March 2008
Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events Voter, Arthur F. Physical Review Letters, Vol. 78, Issue 20 https://doi.org/10.1103/PhysRevLett.78.3908	journal	May 1997
Closing the Gap between Experiment and Theory: Crystal Growth by Temperature Accelerated Dynamics Montalenti, F.; Sørensen, M. R.; Voter, A. F. Physical Review Letters, Vol. 87, Issue 12 https://doi.org/10.1103/PhysRevLett.87.126101	journal	August 2001
Mechanism of Dimensional Instability of Uranium Seigle, L. L.; Opinsky, A. J. Nuclear Science and Engineering, Vol. 2, Issue 1 https://doi.org/10.13182/NSE57-A15571	journal	February 1957
Determination of Thermal Expansion, Defect Formation Energy, and Defect-Induced Strain of α-U Via ab Initio Molecular Dynamics Beeler, Benjamin; Mahbuba, Khadija; Wang, Yuhao Frontiers in Materials, Vol. 8 https://doi.org/10.3389/fmats.2021.661387	journal	June 2021
A Review of Irradiation Damage and Effects in α-Uranium Seshadri, Arunkumar; Jokisaari, Andrea M.; Sun, Cheng Materials, Vol. 15, Issue 12, p. 4106 https://doi.org/10.3390/ma15124106	journal	June 2022

Similar Records

Cluster dynamics modeling of irradiation growth in single crystal Zr

Journal Article · 2020 · Journal of Nuclear Materials · OSTI ID:1852651

Li, Yang; Ghoniem, Nasr

Evolution of dislocation loops and voids in post-irradiation annealed ThO₂: A combined in-situ TEM and cluster dynamics investigation

Journal Article · 2023 · Journal of Nuclear Materials · OSTI ID:2290348

Mazumder, Sanjoy Kumar; Bawane, Kaustubh Krishna; Mann, J. Matthew; +4 more

Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO₂

Journal Article · 2022 · Chemical Physics · OSTI ID:2424992

Mazumder, Sanjoy Kumar; Kaur Salaken Singh, Maniesha; Kumagai, Tomohisa; +1 more

Related Subjects

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
Alpha uranium
Bond-boost hyperdynamics
CVODE
Cluster dynamics
Defects
Formation energy
Interstitial
Interstitial dislocation loop
Irradiation
Migration energy
Molecular dynamics
PETSc
Point-defect diffusion
Vacancy
Vacancy dislocation loop

Title: Evolution of dislocation loops in irradiated α-Uranium: An atomistically-informed cluster dynamics investigation

Citation Formats

References (40)

Similar Records

Related Subjects