Grain boundary self-diffusion and point defect interactions in α-U via molecular dynamics

Mahbuba, Khadija; Beeler, Benjamin; Jokisaari, Andrea M.

doi:10.1016/j.jnucmat.2024.155521

Grain boundary self-diffusion and point defect interactions in α-U via molecular dynamics

Journal Article · Tue Nov 19 00:00:00 EST 2024 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2024.155521· OSTI ID:2530534

^[1]; ^[2]; ^[3]

North Carolina State University, Raleigh, NC (United States)
North Carolina State University, Raleigh, NC (United States); Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Though metallic U-Zr fuel has been used in nuclear reactors since the 1960s, many of its fundamental and thermodynamic properties are still unknown. The a-U phase, which has a highly anisotropic crystal structure and physical properties, is present in U-Zr fuel. The character and behavior of a-U grain boundaries will strongly impact fuel thermophysical performance under irradiation. Here, we study the interaction of point defects with grain boundaries, diffusion along grain boundaries, and the predicted diffusional creep behavior of a-U via molecular dynamics. We calculate the segregation energy of vacancies and interstitials to grain boundaries and quantify the biased sink strength of the grain boundaries, and observe that this sink strength is not strongly dependent on the grain boundary orientation. We also find that grain boundary diffusivity is strongly dependent on the grain boundary energy and grain boundary orientation. The presence of point defects within the grain boundary can induce diffusion in grain boundaries with low formation energies and can enhance diffusion in high-energy grain boundaries. We also find that diffusional creep of a-U at prototypical metallic fuel operation conditions is extremely high and could help explain observed metallic fuel swelling behaviors.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 2530534

Alternate ID(s):: OSTI ID: 2480404

Report Number(s):: INL/JOU--25-83296-Rev000

Journal Information:: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Vol. 604; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (61)

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 influence of grain boundaries on mechanical properties Hirth, J. P. Metallurgical Transactions, Vol. 3, Issue 12 https://doi.org/10.1007/BF02661312	journal	December 1972
On grain boundary sliding and diffusional creep Raj, R.; Ashby, M. F. Metallurgical Transactions, Vol. 2, Issue 4 https://doi.org/10.1007/BF02664244	journal	April 1971
Grain boundary and volume diffusion experiments in yttrium aluminium garnet bicrystals at 1,723 K: a miniaturized study Marquardt, Katharina; Petrishcheva, Elena; Gardés, Emmanuel Contributions to Mineralogy and Petrology, Vol. 162, Issue 4 https://doi.org/10.1007/s00410-011-0622-7	journal	March 2011
A molecular-dynamics simulation of grain-boundary diffusion of niobium and experimental investigation of its recrystallization in a niobium-copper system Lipnitskii, A. G.; Nelasov, I. V.; Golosov, E. V. Russian Physics Journal, Vol. 56, Issue 3 https://doi.org/10.1007/s11182-013-0036-2	journal	August 2013
Creep at very low rates Nabarro, F. R. N. Metallurgical and Materials Transactions A, Vol. 33, Issue 2 https://doi.org/10.1007/s11661-002-0083-8	journal	February 2002
Atomistic Simulation of Grain Boundaries in Niobium: Structure, Energy, Point Defects and Grain-Boundary Self-Diffusion Popov, V. V.; Stupak, M. E.; Urazaliev, M. G. Journal of Phase Equilibria and Diffusion, Vol. 43, Issue 4 https://doi.org/10.1007/s11669-022-00981-6	journal	August 2022
Swelling of uranium by mechanical cavitation Angerman, C. L.; Caskey, G. R. Journal of Nuclear Materials, Vol. 13, Issue 2 https://doi.org/10.1016/0022-3115(64)90039-X	journal	January 1964
Elevated temperature plastic flow of high purity uranium in the alpha, beta and gamma phases Robinson, S. L.; Sherby, O. D.; Armstrong, P. E. Journal of Nuclear Materials, Vol. 46, Issue 3 https://doi.org/10.1016/0022-3115(73)90044-5	journal	April 1973
Kinetics of fission-gas-bubble-nucleated void swelling of the alpha-uranium phase of irradiated U-Zr and U-Pu-Zr fuel Rest, J. Journal of Nuclear Materials, Vol. 207 https://doi.org/10.1016/0022-3115(93)90261-V	journal	December 1993
Temperature gradient driven constituent redistribution in UZr alloys Hofman, G. L.; Hayes, S. L.; Petri, M. C. Journal of Nuclear Materials, Vol. 227, Issue 3 https://doi.org/10.1016/0022-3115(95)00129-8	journal	January 1996
A modification of the grain boundary sliding rate due to a consideration of the movement of three sets of dislocations Gates, R. S. Scripta Metallurgica, Vol. 8, Issue 1 https://doi.org/10.1016/0036-9748(74)90439-6	journal	January 1974
Metallic fast reactor fuels Hofman, G. L.; Walters, L. C.; Bauer, T. H. Progress in Nuclear Energy, Vol. 31, Issue 1-2 https://doi.org/10.1016/0149-1970(96)00005-4	journal	January 1997
Grain boundary diffusion: recent progress and future research Mishin, Y.; Herzig, Chr. Materials Science and Engineering: A, Vol. 260, Issue 1-2 https://doi.org/10.1016/S0921-5093(98)00978-2	journal	February 1999
Grain-boundary diffusion creep in nanocrystalline palladium by molecular-dynamics simulation Yamakov, V.; Wolf, D.; Phillpot, S. R. Acta Materialia, Vol. 50, Issue 1 https://doi.org/10.1016/S1359-6454(01)00329-9	journal	January 2002
Molecular dynamics simulations of grain boundary sliding: The effect of stress and boundary misorientation Qi, Y.; Krajewski, P. Acta Materialia, Vol. 55, Issue 5 https://doi.org/10.1016/j.actamat.2006.10.016	journal	March 2007
Molecular dynamics study of diffusional creep in nanocrystalline UO2 Desai, Tapan G.; Millett, Paul C.; Wolf, Dieter Acta Materialia, Vol. 56, Issue 16 https://doi.org/10.1016/j.actamat.2008.02.052	journal	September 2008
Effects of grain size and grain boundaries on defect production in nanocrystalline 3C–SiC Swaminathan, N.; Kamenski, Paul J.; Morgan, Dane Acta Materialia, Vol. 58, Issue 8 https://doi.org/10.1016/j.actamat.2010.01.009	journal	May 2010
Effect of vacancy creation and annihilation on grain boundary motion McFadden, G. B.; Boettinger, W. J.; Mishin, Y. Acta Materialia, Vol. 185 https://doi.org/10.1016/j.actamat.2019.11.044	journal	February 2020
Assessment of swelling and constituent redistribution in uranium-zirconium fuel using phenomena identification and ranking tables (PIRT) Williams, W. J.; Wachs, D. M.; Okuniewski, M. A. Annals of Nuclear Energy, Vol. 136 https://doi.org/10.1016/j.anucene.2019.107016	journal	February 2020
Ag diffusion in SiC high-energy grain boundaries: Kinetic Monte Carlo study with first-principle calculations Ko, Hyunseok; Deng, Jie; Szlufarska, Izabela Computational Materials Science, Vol. 121 https://doi.org/10.1016/j.commatsci.2016.04.027	journal	August 2016
Irradiation-induced internal stresses in polycrystalline α -uranium: a mesoscale mechanical approach Jokisaari, A. M. Computational Materials Science, Vol. 176 https://doi.org/10.1016/j.commatsci.2020.109545	journal	April 2020
Modeling brittle fracture due to anisotropic thermal expansion in polycrystalline materials Rezwan, Aashique A.; Jokisaari, Andrea M.; Tonks, Michael R. Computational Materials Science, Vol. 194 https://doi.org/10.1016/j.commatsci.2021.110407	journal	June 2021
Modeling of constituent redistribution in U–Pu–Zr metallic fuel Kim, Yeon Soo; Hayes, S. L.; Hofman, G. L. Journal of Nuclear Materials, Vol. 359, Issue 1-2 https://doi.org/10.1016/j.jnucmat.2006.07.013	journal	December 2006
First principles calculations of the structure and elastic constants of α, β and γ uranium Beeler, Benjamin; Deo, Chaitanya; Baskes, Michael Journal of Nuclear Materials, Vol. 433, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.09.019	journal	February 2013
Atomistic investigation of the structure and transport properties of tilt grain boundaries of UO2 Williams, Nicholas R.; Molinari, Marco; Parker, Stephen C. Journal of Nuclear Materials, Vol. 458 https://doi.org/10.1016/j.jnucmat.2014.11.120	journal	March 2015
A modified Embedded-Atom Method interatomic potential for uranium-silicide Beeler, Benjamin; Baskes, Michael; Andersson, David Journal of Nuclear Materials, Vol. 495 https://doi.org/10.1016/j.jnucmat.2017.08.025	journal	November 2017
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
The evolution of interaction between grain boundary and irradiation-induced point defects: Symmetric tilt GB in tungsten Li, Hong; Qin, Yuan; Yang, Yingying Journal of Nuclear Materials, Vol. 500 https://doi.org/10.1016/j.jnucmat.2017.12.013	journal	March 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
Molecular dynamics investigation of grain boundaries and surfaces in U3Si2 Beeler, Benjamin; Baskes, Michael; Andersson, David Journal of Nuclear Materials, Vol. 514 https://doi.org/10.1016/j.jnucmat.2018.12.008	journal	February 2019
Investigation of the microstructure evolution of alpha uranium after in pile transient Di Lemma, Fidelma G.; Liu, Xiang; Holschuh, Tommy V. Journal of Nuclear Materials, Vol. 542 https://doi.org/10.1016/j.jnucmat.2020.152467	journal	December 2020
α-U and ω-UZr2 in neutron irradiated U-10Zr annular metallic fuel Yao, Tiankai; Capriotti, Luca; Harp, Jason M. Journal of Nuclear Materials, Vol. 542 https://doi.org/10.1016/j.jnucmat.2020.152536	journal	December 2020
Evaluation of the anisotropic grain boundaries and surfaces of α -U via molecular dynamics Mahbuba, Khadija; Beeler, Benjamin; Jokisaari, Andrea Journal of Nuclear Materials, Vol. 554 https://doi.org/10.1016/j.jnucmat.2021.153072	journal	October 2021
Irradiation-enhanced diffusion and diffusion-limited creep in U3Si2 Cooper, M. W. D.; Gamble, K. A.; Capolungo, L. Journal of Nuclear Materials, Vol. 555 https://doi.org/10.1016/j.jnucmat.2021.153129	journal	November 2021
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
Transmission electron microscopy investigation of phase transformation and fuel constituent redistribution in neutron irradiated U-10wt.%Zr fuel Thomas, Jonova; Liu, Xiang; He, Lingfeng Journal of Nuclear Materials, Vol. 581 https://doi.org/10.1016/j.jnucmat.2023.154443	journal	August 2023
Grain boundary and lattice diffusion in nanocrystal α-iron: An atomistic simulation study Mohammadzadeh, Roghayeh; Mohammadzadeh, Mina Physica A: Statistical Mechanics and its Applications, Vol. 482 https://doi.org/10.1016/j.physa.2017.04.070	journal	September 2017
Atomistic Modeling of Point Defects and Diffusion in Copper Grain Boundaries Suzuki, A.; Mishin, Y. Interface Science, Vol. 11, Issue 1, p. 131-148 https://doi.org/10.1023/A:1021599310093	journal	January 2003
The relationship between grain boundary structure, defect mobility and grain boundary sink efficiency Uberuaga, Blas Pedro; Vernon, Louis J.; Martinez, Enrique Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep09095	journal	March 2015
A Model for Boundary Diffusion Controlled Creep in Polycrystalline Materials Coble, R. L. Journal of Applied Physics, Vol. 34, Issue 6 https://doi.org/10.1063/1.1702656	journal	June 1963
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
Thermal conductivity of α -U with point defects Peng, Jie; Deskins, W. Ryan; Malakkal, Linu Journal of Applied Physics, Vol. 130, Issue 18 https://doi.org/10.1063/5.0064259	journal	November 2021
Self-diffusion in high-angle fcc metal grain boundaries by molecular dynamics simulation Keblinski, P.; Wolf, D.; Phillpot, S. R. Philosophical Magazine A, Vol. 79, Issue 11 https://doi.org/10.1080/01418619908212021	journal	November 1999
Effect of Grain Boundary Stresses on Sink Strength Jiang, Chao; Swaminathan, Narasimhan; Deng, Jie Materials Research Letters, Vol. 2, Issue 2 https://doi.org/10.1080/21663831.2013.871588	journal	November 2013
First principles calculations for defects in U Beeler, B.; Good, B.; Rashkeev, S. Journal of Physics: Condensed Matter, Vol. 22, Issue 50 https://doi.org/10.1088/0953-8984/22/50/505703	journal	November 2010
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
Point defect–grain boundary interactions in MgO: an atomistic study Uberuaga, Blas Pedro; Bai, Xian-Ming; Dholabhai, Pratik P. Journal of Physics: Condensed Matter, Vol. 25, Issue 35 https://doi.org/10.1088/0953-8984/25/35/355001	journal	July 2013
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
Atomistic study of stability of xenon nanoclusters in uranium oxide Chartier, A.; Van Brutzel, L.; Freyss, M. Physical Review B, Vol. 81, Issue 17 https://doi.org/10.1103/PhysRevB.81.174111	journal	May 2010
Segregation of xenon to dislocations and grain boundaries in uranium dioxide Nerikar, P. V.; Parfitt, D. C.; Casillas Trujillo, L. A. Physical Review B, Vol. 84, Issue 17 https://doi.org/10.1103/PhysRevB.84.174105	journal	November 2011
Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α -Fe Tschopp, M. A.; Solanki, K. N.; Gao, F. Physical Review B, Vol. 85, Issue 6 https://doi.org/10.1103/PhysRevB.85.064108	journal	February 2012
Role of atomic structure on grain boundary-defect interactions in Cu Bai, Xian-Ming; Vernon, Louis J.; Hoagland, Richard G. Physical Review B, Vol. 85, Issue 21 https://doi.org/10.1103/PhysRevB.85.214103	journal	June 2012
Many-Body Nature of the Meyer-Neldel Compensation Law for Diffusion Boisvert, Ghyslain; Lewis, Laurent J.; Yelon, Arthur Physical Review Letters, Vol. 75, Issue 3 https://doi.org/10.1103/PhysRevLett.75.469	journal	July 1995
Efficient Annealing of Radiation Damage Near Grain Boundaries via Interstitial Emission Bai, X. M.; Voter, A. F.; Hoagland, R. G. Science, Vol. 327, Issue 5973 https://doi.org/10.1126/science.1183723	journal	March 2010
Diffusion coefficients of vacancies and interstitials along tilt grain boundaries in molybdenum Novoselov, I. I.; Kuksin, A. Yu.; Yanilkin, A. V. Physics of the Solid State, Vol. 56, Issue 5 https://doi.org/10.1134/S1063783414050217	journal	May 2014
Grain boundary self-diffusion in Ni: Effect of boundary inclination Mendelev, Mikhail I.; Zhang, Hao; Srolovitz, David J. Journal of Materials Research, Vol. 20, Issue 5 https://doi.org/10.1557/JMR.2005.0177	journal	May 2005
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
Irradiation Induced Microstructure Evolution in Nanostructured Materials: A Review Liu, Wenbo; Ji, Yanzhou; Tan, Pengkang Materials, Vol. 9, Issue 2 https://doi.org/10.3390/ma9020105	journal	February 2016
Molecular Dynamics Simulations of Xe Behaviors at the Grain Boundary in UO2 Xia, Yaping; Wang, Zhen; Wang, Li Metals, Vol. 12, Issue 5 https://doi.org/10.3390/met12050763	journal	April 2022

Similar Records

Irradiation enhanced diffusion and diffusional creep in U₃Si₂

Technical Report · Thu Jun 11 00:00:00 EDT 2020 · OSTI ID:1633555

Irradiation-enhanced diffusion and diffusion-limited creep in U₃Si₂

Journal Article · Fri Jun 11 20:00:00 EDT 2021 · Journal of Nuclear Materials · OSTI ID:1798121

Analysis of position-dependent cavity parameters in irradiated metals to obtain insight on fundamental defect migration phenomena

Journal Article · Fri Jan 27 19:00:00 EST 2023 · Materials & Design · OSTI ID:1923168

Related Subjects

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
36 MATERIALS SCIENCE
grain boundaries
molecular dynamics
uranium

Grain boundary self-diffusion and point defect interactions in α-U via molecular dynamics

Citation Formats

References (61)

Similar Records

Related Subjects