Noble gas bubbles in bcc metals: Ab initio-based theory and kinetic Monte Carlo modeling

Jiang, Chao; Zhang, Yongfeng; Aagesen, Larry K.; Jokisaari, Andrea M.; Sun, Cheng; Gan, Jian

doi:10.1016/j.actamat.2021.116961

Noble gas bubbles in bcc metals: Ab initio-based theory and kinetic Monte Carlo modeling

Journal Article · Thu Jul 01 00:00:00 EDT 2021 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2021.116961· OSTI ID:1815133

Jiang, Chao; Zhang, Yongfeng; ; ; Sun, Cheng; Gan, Jian

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

OSTI ID:: 1815133

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 213; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (48)

Gas-bubble superlattice formation in bcc metals Johnson, P. B.; Mazey, D. J. Journal of Nuclear Materials, Vol. 218, Issue 3 https://doi.org/10.1016/0022-3115(94)00674-1	journal	March 1995
Argon defect complexes in low energy Ar irradiated molybdenum van Veen, A.; Buters, W. Th. M.; van der Kolk, G. J. Nuclear Instruments and Methods in Physics Research, Vol. 194, Issue 1-3 https://doi.org/10.1016/0029-554X(82)90569-9	journal	March 1982
Void migration in fusion materials Cottrell, G. A. Journal of Nuclear Materials, Vol. 302, Issue 2-3 https://doi.org/10.1016/S0022-3115(02)00803-6	journal	April 2002
Clustering of krypton in tungsten observed by helium desorption spectrometry Veen, A. van; Warnaar, A.; Caspers, Lm Vacuum, Vol. 30, Issue 3 https://doi.org/10.1016/S0042-207X(80)80058-3	journal	January 1980
Electrophobic interaction induced impurity clustering in metals Zhou, Hong-Bo; Wang, Jin-Long; Jiang, W. Acta Materialia, Vol. 119 https://doi.org/10.1016/j.actamat.2016.08.005	journal	October 2016
Large-scale atomistic simulations of low-energy helium implantation into tungsten single crystals Hammond, Karl D.; Blondel, Sophie; Hu, Lin Acta Materialia, Vol. 144 https://doi.org/10.1016/j.actamat.2017.09.061	journal	February 2018
A comparative study on the in situ helium irradiation behavior of tungsten: Coarse grain vs. nanocrystalline grain Chen, Zhe; Niu, Liang-Liang; Wang, Zhanlei Acta Materialia, Vol. 147 https://doi.org/10.1016/j.actamat.2018.01.015	journal	April 2018
Comparative study of radiation defects in ion irradiated bulk and thin-foil tungsten Zheng, Ruo-Yao; Han, Wei-Zhong Acta Materialia, Vol. 186 https://doi.org/10.1016/j.actamat.2019.12.053	journal	March 2020
Helium effects on the surface and subsurface evolutions in single-crystalline tungsten Fan, Cuncai; Li, Congyi; Parish, Chad M. Acta Materialia, Vol. 203 https://doi.org/10.1016/j.actamat.2020.10.039	journal	January 2021
First-principles study of vacancy, interstitial, noble gas atom interstitial and vacancy clusters in bcc-W Huang, Gui-Yang; Juslin, Niklas; Wirth, Brian D. Computational Materials Science, Vol. 123 https://doi.org/10.1016/j.commatsci.2016.06.022	journal	October 2016
Helium–vacancy interactions in vanadium and tantalum Unn-Toc, Wesley; Marinica, Mihai-Cosmin; Jourdan, Thomas Computational Materials Science, Vol. 145 https://doi.org/10.1016/j.commatsci.2017.12.011	journal	April 2018
MD and KMC modeling of the growth and shrinkage mechanisms of helium–vacancy clusters in Fe Morishita, K.; Sugano, R.; Wirth, B. D. Journal of Nuclear Materials, Vol. 323, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2003.08.019	journal	December 2003
Helium accumulation in metals during irradiation – where do we stand? Trinkaus, H.; Singh, B. N. Journal of Nuclear Materials, Vol. 323, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2003.09.001	journal	December 2003
Mechanism map for nucleation and growth of helium bubbles in metals Morishita, Kazunori; Sugano, Ryuichiro Journal of Nuclear Materials, Vol. 353, Issue 1-2 https://doi.org/10.1016/j.jnucmat.2006.03.007	journal	July 2006
Helium bubble nucleation in bcc iron studied by kinetic Monte Carlo simulations Deo, Chaitanya S.; Okuniewski, Maria A.; Srivilliputhur, Srinivasan G. Journal of Nuclear Materials, Vol. 361, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2006.12.018	journal	April 2007
Ferritic/martensitic steels for next-generation reactors Klueh, R. L.; Nelson, A. T. Journal of Nuclear Materials, Vol. 371, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2007.05.005	journal	September 2007
A variable-gap model for calculating free energies of helium bubbles in metals Jourdan, T.; Crocombette, J. -P. Journal of Nuclear Materials, Vol. 418, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.07.019	journal	November 2011
TEM characterization of U–7Mo/Al–2Si dispersion fuel irradiated to intermediate and high fission densities Gan, J.; Keiser, D. D.; Miller, B. D. Journal of Nuclear Materials, Vol. 424, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.02.001	journal	May 2012
Thermal stability of fission gas bubble superlattice in irradiated U–10Mo fuel Gan, J.; Keiser, D. D.; Miller, B. D. Journal of Nuclear Materials, Vol. 464 https://doi.org/10.1016/j.jnucmat.2015.04.023	journal	September 2015
Ab initio simulations of the structure, energetics and mobility of radiation-induced point defects in bcc Nb Cerdeira, M. A.; Palacios, S. L.; González, C. Journal of Nuclear Materials, Vol. 478 https://doi.org/10.1016/j.jnucmat.2016.06.013	journal	September 2016
Significant growth of vacancy-type defects by post-irradiation annealing in neon ion-irradiated tungsten probed by a slow positron beam Yabuuchi, A.; Tanaka, M.; Kinomura, A. Journal of Nuclear Materials, Vol. 531 https://doi.org/10.1016/j.jnucmat.2020.152018	journal	April 2020
Disordering of helium gas bubble superlattices in molybdenum under ion irradiation and thermal annealing Sun, Cheng; Gao, Yipeng; Sprouster, David J. Journal of Nuclear Materials, Vol. 539 https://doi.org/10.1016/j.jnucmat.2020.152315	journal	October 2020
Trapping of He clusters by inert-gas impurities in tungsten: First-principles predictions and experimental validation Nguyen-Manh, Duc; Dudarev, S. L. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 352 https://doi.org/10.1016/j.nimb.2014.11.097	journal	June 2015
Self-assembly of solid nanoclusters in molybdenum under gas ion implantation Sun, Cheng; Jiang, Chao; Jossou, Ericmoore Scripta Materialia, Vol. 194 https://doi.org/10.1016/j.scriptamat.2020.113651	journal	March 2021
Large bubble-like features ordered on a macrolattice in helium-implanted gold Johnson, P. B.; Thomson, R. W.; Mazey, D. J. Nature, Vol. 347, Issue 6290 https://doi.org/10.1038/347265a0	journal	September 1990
Ab initio theory of noble gas atoms in bcc transition metals Jiang, Chao; Zhang, Yongfeng; Gao, Yipeng Physical Chemistry Chemical Physics, Vol. 20, Issue 25 https://doi.org/10.1039/C8CP01817K	journal	January 2018
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
Fast three dimensional migration of He clusters in bcc Fe and Fe–Cr alloys Terentyev, D.; Juslin, N.; Nordlund, K. Journal of Applied Physics, Vol. 105, Issue 10 https://doi.org/10.1063/1.3126709	journal	May 2009
Energetics and formation kinetics of helium bubbles in metals Trinkaus, H. Radiation Effects, Vol. 78, Issue 1-4 https://doi.org/10.1080/00337578308207371	journal	January 1983
The lattice response to embedding of helium impurities in BCC metals Nielsen, B. B.; Veen, A. van Journal of Physics F: Metal Physics, Vol. 15, Issue 12 https://doi.org/10.1088/0305-4608/15/12/004	journal	December 1985
Self-trapping of helium in metals Wilson, W. D.; Bisson, C. L.; Baskes, M. I. Physical Review B, Vol. 24, Issue 10 https://doi.org/10.1103/PhysRevB.24.5616	journal	November 1981
Repulsive interaction of the helium atom with a metal surface Manninen, M.; Nørskov, J. K.; Puska, M. J. Physical Review B, Vol. 29, Issue 4 https://doi.org/10.1103/PhysRevB.29.2314	journal	February 1984
Temperature effects on the universal equation of state of solids Vinet, Pascal; Smith, John R.; Ferrante, John Physical Review B, Vol. 35, Issue 4 https://doi.org/10.1103/PhysRevB.35.1945	journal	February 1987
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
First-principles formation energies of monovacancies in bcc transition metals Söderlind, Per; Yang, L. H.; Moriarty, John A. Physical Review B, Vol. 61, Issue 4 https://doi.org/10.1103/PhysRevB.61.2579	journal	January 2000
Self-interstitials in V and Mo Han, Seungwu; Zepeda-Ruiz, Luis A.; Ackland, Graeme J. Physical Review B, Vol. 66, Issue 22 https://doi.org/10.1103/PhysRevB.66.220101	journal	December 2002
Ab initio study of helium in α − Fe : Dissolution, migration, and clustering with vacancies Fu, Chu-Chun; Willaime, F. Physical Review B, Vol. 72, Issue 6 https://doi.org/10.1103/PhysRevB.72.064117	journal	August 2005
Self-interstitial atom defects in bcc transition metals: Group-specific trends Nguyen-Manh, D.; Horsfield, A. P.; Dudarev, S. L. Physical Review B, Vol. 73, Issue 2 https://doi.org/10.1103/PhysRevB.73.020101	journal	January 2006
First-principles theory of the energetics of He defects in bcc transition metals Seletskaia, Tatiana; Osetsky, Yuri; Stoller, R. E. Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134103	journal	October 2008
Competing Kinetics and He Bubble Morphology in W Sandoval, Luis; Perez, Danny; Uberuaga, Blas P. Physical Review Letters, Vol. 114, Issue 10 https://doi.org/10.1103/PhysRevLett.114.105502	journal	March 2015
Dependence of the He-Scattering Potential at Surfaces on the Surface-Electron-Density Profile Esbjerg, N.; Nørskov, J. K. Physical Review Letters, Vol. 45, Issue 10 https://doi.org/10.1103/PhysRevLett.45.807	journal	September 1980
New High-Pressure Phase of Solid He 4 Is bcc Lévesque, Dominique; Weis, Jean-Jacques; Klein, Michael L. Physical Review Letters, Vol. 51, Issue 8 https://doi.org/10.1103/PhysRevLett.51.670	journal	August 1983
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Stability and Mobility of Mono- and Di-Interstitials in α -Fe Fu, Chu-Chun; Willaime, F.; Ordejón, P. Physical Review Letters, Vol. 92, Issue 17 https://doi.org/10.1103/PhysRevLett.92.175503	journal	April 2004
Magnetic Interactions Influence the Properties of Helium Defects in Iron Seletskaia, Tatiana; Osetsky, Yuri; Stoller, R. Physical Review Letters, Vol. 94, Issue 4 https://doi.org/10.1103/PhysRevLett.94.046403	journal	February 2005
Migration Energy of He in W Revisited by Ab Initio Calculations Becquart, Charlotte S.; Domain, Christophe Physical Review Letters, Vol. 97, Issue 19 https://doi.org/10.1103/PhysRevLett.97.196402	journal	November 2006
Thermal Annealing of Solid Kr Precipitates in Ni Birtcher, R. C.; Rest, J.; Bergstrom, D. S. MRS Proceedings, Vol. 157 https://doi.org/10.1557/PROC-157-277	journal	January 1989

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