First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces
Abstract
The diffusion and self-clustering nucleation behavior of hydrogen (H) without vacancies below tungsten (W) surfaces are important for understanding the retention of deuterium (D) in W crystals exposed to high-flux and low-energy D plasma. The H migration energy and binding energy of H to self-clusters near the W(100), W(110), and W(111) surfaces have been investigated by first-principles computer simulations using density functional theory. H diffusion from adsorption sites on the W(100), W(110), and W(111) surfaces into solute sites in the bulk requires energies of at least 1.21, 1.78, and 1.80 eV, respectively, while 0.27, 0.31, and 0.24 eV for the reverse process. In addition, the lateral diffusion of H between two subsurface layers below the W surfaces has been investigated. Two H atoms at a depth of 0.08 nm below the W(110) surface have the highest binding energy, followed by H atom pairs below the W(111) and W(110) surfaces. The nucleation and stability of H clusters depend on the surface orientation. A planar configuration between the first nearest neighbor {100} planes is energetically favorable for H self-clustering below the W(100), W(110), and W(111) surfaces. In conclusion, the thermal stability of a platelet containing 16 H atoms below the W surfacesmore »
- Authors:
-
- Univ. of Tennessee, Knoxville, TN (United States)
- Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1528909
- Alternate Identifier(s):
- OSTI ID: 1508676
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH111231; 17-SC20-SC
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 125; Journal Issue: 16; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICS AND COMPUTING
Citation Formats
Yang, L., and Wirth, B. D. First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces. United States: N. p., 2019.
Web. doi:10.1063/1.5092595.
Yang, L., & Wirth, B. D. First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces. United States. https://doi.org/10.1063/1.5092595
Yang, L., and Wirth, B. D. Wed .
"First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces". United States. https://doi.org/10.1063/1.5092595. https://www.osti.gov/servlets/purl/1528909.
@article{osti_1528909,
title = {First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces},
author = {Yang, L. and Wirth, B. D.},
abstractNote = {The diffusion and self-clustering nucleation behavior of hydrogen (H) without vacancies below tungsten (W) surfaces are important for understanding the retention of deuterium (D) in W crystals exposed to high-flux and low-energy D plasma. The H migration energy and binding energy of H to self-clusters near the W(100), W(110), and W(111) surfaces have been investigated by first-principles computer simulations using density functional theory. H diffusion from adsorption sites on the W(100), W(110), and W(111) surfaces into solute sites in the bulk requires energies of at least 1.21, 1.78, and 1.80 eV, respectively, while 0.27, 0.31, and 0.24 eV for the reverse process. In addition, the lateral diffusion of H between two subsurface layers below the W surfaces has been investigated. Two H atoms at a depth of 0.08 nm below the W(110) surface have the highest binding energy, followed by H atom pairs below the W(111) and W(110) surfaces. The nucleation and stability of H clusters depend on the surface orientation. A planar configuration between the first nearest neighbor {100} planes is energetically favorable for H self-clustering below the W(100), W(110), and W(111) surfaces. In conclusion, the thermal stability of a platelet containing 16 H atoms below the W surfaces at 300 and 600 K was also studied by ab initio molecular dynamics simulations, which indicate that the H platelet below a W(111) surface is more stable than that below either the W(100) or the W(110) surface.},
doi = {10.1063/1.5092595},
journal = {Journal of Applied Physics},
number = 16,
volume = 125,
place = {United States},
year = {Wed Apr 24 00:00:00 EDT 2019},
month = {Wed Apr 24 00:00:00 EDT 2019}
}
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Works referenced in this record:
Multiscale modelling of the interaction of hydrogen with interstitial defects and dislocations in BCC tungsten
journal, November 2017
- De Backer, A.; Mason, D. R.; Domain, C.
- Nuclear Fusion, Vol. 58, Issue 1
Hydrogen bubble nucleation by self-clustering: density functional theory and statistical model studies using tungsten as a model system
journal, July 2018
- Hou, Jie; Kong, Xiang-Shan; Sun, Jingjing
- Nuclear Fusion, Vol. 58, Issue 9
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study
journal, June 2018
- Yang, L.; Wirth, B. D.
- Journal of Applied Physics, Vol. 123, Issue 21
Hydrogen bubbles in metals
journal, December 1993
- Condon, J. B.; Schober, T.
- Journal of Nuclear Materials, Vol. 207
Towards suppressing H blistering by investigating the physical origin of the H–He interaction in W
journal, October 2010
- Zhou, Hong-Bo; Liu, Yue-Lin; Jin, Shuo
- Nuclear Fusion, Vol. 50, Issue 11
Trapping of multiple hydrogen atoms in a tungsten monovacancy from first principles
journal, November 2010
- Ohsawa, Kazuhito; Goto, Junya; Yamakami, Masahiro
- Physical Review B, Vol. 82, Issue 18
Optimal Electron Density Mechanism for Hydrogen on the Surface and at a Vacancy in Tungsten
journal, July 2012
- Liu, Yue-Lin; Gao, An-Yuan; Lu, Wei
- Chinese Physics Letters, Vol. 29, Issue 7
Influence of grain boundaries on the radiation-induced defects and hydrogen in nanostructured and coarse-grained tungsten
journal, January 2017
- Valles, G.; Panizo-Laiz, M.; González, C.
- Acta Materialia, Vol. 122
A review of modelling and simulation of hydrogen behaviour in tungsten at different scales
journal, July 2014
- Lu, Guang-Hong; Zhou, Hong-Bo; Becquart, Charlotte S.
- Nuclear Fusion, Vol. 54, Issue 8
Incident energy dependence of blistering at tungsten irradiated by low energy high flux deuterium plasma beams
journal, December 2005
- Luo, G. -N.; Shu, W. M.; Nishi, M.
- Journal of Nuclear Materials, Vol. 347, Issue 1-2
Depth distribution of deuterium in single- and polycrystalline tungsten up to depths of several micrometers
journal, March 2005
- Alimov, V. Kh.; Roth, J.; Mayer, M.
- Journal of Nuclear Materials, Vol. 337-339
Subsurface deuterium bubble formation in W due to low-energy high flux deuterium plasma exposure
journal, December 2016
- Jia, Y. Z.; Liu, W.; Xu, B.
- Nuclear Fusion, Vol. 57, Issue 3
Impact of combined hydrogen plasma and transient heat loads on the performance of tungsten as plasma facing material
journal, November 2015
- Wirtz, M.; Bardin, S.; Huber, A.
- Nuclear Fusion, Vol. 55, Issue 12
Phase stability and elastic property of PdH and PdCuH phases
journal, December 2013
- Wei, Cai; Kong, F. T.; Gong, H. R.
- International Journal of Hydrogen Energy, Vol. 38, Issue 36
Towards understanding the strong trapping effects of noble gas elements on hydrogen in tungsten
journal, March 2017
- Li, Yu-Hao; Zhou, Hong-Bo; Lu, Guang-Hong
- International Journal of Hydrogen Energy, Vol. 42, Issue 10
First-principles calculations of transition metal solute interactions with hydrogen in tungsten
journal, December 2015
- Kong, Xiang-Shan; Wu, Xuebang; Liu, C. S.
- Nuclear Fusion, Vol. 56, Issue 2
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Ab initio study of structural and mechanical property of solid molecular hydrogens
journal, June 2015
- Ye, Yingting; Yang, Li; Yang, Tianle
- The European Physical Journal B, Vol. 88, Issue 6
Hydrogen interactions with low-index surface orientations of tungsten
journal, April 2019
- Bergstrom, Z. J.; Li, C.; Samolyuk, G. D.
- Journal of Physics: Condensed Matter, Vol. 31, Issue 25
A theoretical study of hydrogen adsorption and diffusion on a W(110) surface
journal, July 2007
- Nojima, A.; Yamashita, K.
- Surface Science, Vol. 601, Issue 14
Hydrogen interaction with point defects in tungsten
journal, September 2010
- Heinola, K.; Ahlgren, T.; Nordlund, K.
- Physical Review B, Vol. 82, Issue 9
Ab initio study of tungsten defects near the surface
journal, March 2016
- Guerrero, C. L.; Gordillo, N.; Iglesias, R.
- Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 4
Hydrogen-storage materials for mobile applications
journal, November 2001
- Schlapbach, Louis; Züttel, Andreas
- Nature, Vol. 414, Issue 6861
Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten
journal, December 2018
- Yang, L.; Bergstrom, Z. J.; Wirth, B. D.
- Journal of Nuclear Materials, Vol. 512
First-principles study of H on the reconstructed W(100) surface
journal, February 2010
- Heinola, K.; Ahlgren, T.
- Physical Review B, Vol. 81, Issue 7
Vacancy trapping mechanism for hydrogen bubble formation in metal
journal, May 2009
- Liu, Yue-Lin; Zhang, Ying; Zhou, Hong-Bo
- Physical Review B, Vol. 79, Issue 17
Deuterium retention in tungsten exposed to low-energy pure and helium-seeded deuterium plasmas
journal, January 2011
- Ogorodnikova, O. V.; Schwarz-Selinger, T.; Sugiyama, K.
- Journal of Applied Physics, Vol. 109, Issue 1
Effect of He on D retention in W exposed to low-energy, high-fluence (D, He, Ar) mixture plasmas
journal, August 2011
- Baldwin, M. J.; Doerner, R. P.; Wampler, W. R.
- Nuclear Fusion, Vol. 51, Issue 10
Blister bursting and deuterium bursting release from tungsten exposed to high fluences of high flux and low energy deuterium plasma
journal, February 2007
- Shu, W. M.; Wakai, E.; Yamanishi, T.
- Nuclear Fusion, Vol. 47, Issue 3
Combined effects of crystallography, heat treatment and surface polishing on blistering in tungsten exposed to high-flux deuterium plasma
journal, July 2016
- Zayachuk, Y.; Tanyeli, I.; Van Boxel, S.
- Nuclear Fusion, Vol. 56, Issue 8
High-precision sampling for Brillouin-zone integration in metals
journal, August 1989
- Methfessel, M.; Paxton, A. T.
- Physical Review B, Vol. 40, Issue 6
Molecular dynamics simulation of the formation, growth and bursting of bubbles in tungsten exposed to high fluxes of low energy deuterium
journal, August 2015
- Liu, Shengguang; Dai, Shuyu; Sang, Chaofeng
- Journal of Nuclear Materials, Vol. 463
Temperature dependence of surface morphology and deuterium retention in polycrystalline ITER-grade tungsten exposed to low-energy, high-flux D plasma
journal, January 2012
- Alimov, V. Kh.; Tyburska-Püschel, B.; Lindig, S.
- Journal of Nuclear Materials, Vol. 420, Issue 1-3
Retention and release of hydrogen isotopes in tungsten plasma-facing components: the role of grain boundaries and the native oxide layer from a joint experiment-simulation integrated approach
journal, May 2017
- Hodille, E. A.; Ghiorghiu, F.; Addab, Y.
- Nuclear Fusion, Vol. 57, Issue 7
Investigating behaviours of hydrogen in a tungsten grain boundary by first principles: from dissolution and diffusion to a trapping mechanism
journal, January 2010
- Zhou, Hong-Bo; Liu, Yue-Lin; Jin, Shuo
- Nuclear Fusion, Vol. 50, Issue 2
A density functional theory assessment of the clustering behaviour of He and H in tungsten
journal, April 2009
- Becquart, C. S.; Domain, C.
- Journal of Nuclear Materials, Vol. 386-388
Deuterium supersaturation in low-energy plasma-loaded tungsten surfaces
journal, November 2016
- Gao, L.; Jacob, W.; von Toussaint, U.
- Nuclear Fusion, Vol. 57, Issue 1
Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion
journal, February 2010
- Johnson, Donald F.; Carter, Emily A.
- Journal of Materials Research, Vol. 25, Issue 2
Mechanism for orientation dependence of blisters on W surface exposed to D plasma at low temperature
journal, August 2016
- Jia, Y. Z.; Liu, W.; Xu, B.
- Journal of Nuclear Materials, Vol. 477
Influence of particle flux density and temperature on surface modifications of tungsten and deuterium retention
journal, December 2014
- Buzi, Luxherta; Temmerman, Greg De; Unterberg, Bernhard
- Journal of Nuclear Materials, Vol. 455, Issue 1-3
Strong hydrogen trapping at helium in tungsten: Density functional theory calculations
journal, April 2010
- Jiang, B.; Wan, F. R.; Geng, W. T.
- Physical Review B, Vol. 81, Issue 13
Dislocations mediate hydrogen retention in tungsten
journal, March 2014
- Terentyev, D.; Dubinko, V.; Bakaev, A.
- Nuclear Fusion, Vol. 54, Issue 4
Adsorption and penetration of hydrogen in W: A first principles study
journal, May 2011
- Moitra, Amitava; Solanki, Kiran
- Computational Materials Science, Vol. 50, Issue 7
Thermal Expansion of Tungsten at Low Temperatures
journal, August 1971
- Shah, Jayant S.; Straumanis, M. E.
- Journal of Applied Physics, Vol. 42, Issue 9
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Difference in formation of hydrogen and helium clusters in tungsten
journal, October 2005
- Henriksson, K. O. E.; Nordlund, K.; Krasheninnikov, A.
- Applied Physics Letters, Vol. 87, Issue 16
Embedded-atom method potential for modeling hydrogen and hydrogen-defect interaction in tungsten
journal, September 2017
- Wang, Li-Fang; Shu, Xiaolin; Lu, Guang-Hong
- Journal of Physics: Condensed Matter, Vol. 29, Issue 43
Simultaneous irradiation effects of hydrogen and helium ions on tungsten
journal, April 2009
- Ueda, Y.; Fukumoto, M.; Yoshida, J.
- Journal of Nuclear Materials, Vol. 386-388
Deuterium retention and morphological modifications of the surface in five grades of tungsten after deuterium plasma exposure
journal, September 2014
- Balden, M.; Manhard, A.; Elgeti, S.
- Journal of Nuclear Materials, Vol. 452, Issue 1-3
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Hydrogen-enhanced localized plasticity—a mechanism for hydrogen-related fracture
journal, March 1994
- Birnbaum, H. K.; Sofronis, P.
- Materials Science and Engineering: A, Vol. 176, Issue 1-2
Ordered arrangement of irradiation-induced defects of polycrystalline tungsten irradiated with low-energy hydrogen ions
journal, September 2015
- Ni, Weiyuan; Yang, Qi; Fan, Hongyu
- Journal of Nuclear Materials, Vol. 464
Thermal stability of helium–vacancy clusters in iron
journal, April 2003
- Morishita, K.; Sugano, R.; Wirth, B. D.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 202
Role of grain boundary and dislocation loop in H blistering in W: A density functional theory assessment
journal, November 2012
- Xiao, W.; Geng, W. T.
- Journal of Nuclear Materials, Vol. 430, Issue 1-3
Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles
journal, January 2017
- Samolyuk, G. D.; Osetsky, Y. N.; Stoller, R. E.
- Fusion Science and Technology, Vol. 71, Issue 1
Effects of background gas impurities during D+ irradiation on D trapping in single crystal tungsten
journal, March 2005
- Poon, M.; Macaulay-Newcombe, R. G.; Davis, J. W.
- Journal of Nuclear Materials, Vol. 337-339
Super-saturated hydrogen effects on radiation damages in tungsten under the high-flux divertor plasma irradiation
journal, July 2015
- Kato, D.; Iwakiri, H.; Watanabe, Y.
- Nuclear Fusion, Vol. 55, Issue 8
A Molecular Dynamics Study of Subsurface Hydrogen-Helium Bubbles in Tungsten
journal, January 2017
- Bergstrom, Z. J.; Cusentino, M. A.; Wirth, B. D.
- Fusion Science and Technology, Vol. 71, Issue 1
Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992
- Perdew, John P.; Wang, Yue
- Physical Review B, Vol. 45, Issue 23, p. 13244-13249
Molecular dynamics simulation of deuterium trapping and bubble formation in tungsten
journal, March 2013
- Yang, Xue; Hassanein, Ahmed
- Journal of Nuclear Materials, Vol. 434, Issue 1-3
Microscopic damage of tungsten exposed to deuterium–helium mixture plasma in PISCES and its impacts on retention property
journal, August 2011
- Miyamoto, M.; Nishijima, D.; Baldwin, M. J.
- Journal of Nuclear Materials, Vol. 415, Issue 1
Deuterium trapping and surface modification of polycrystalline tungsten exposed to a high-flux plasma at high fluences
journal, February 2017
- Zibrov, M.; Balden, M.; Morgan, T. W.
- Nuclear Fusion, Vol. 57, Issue 4
Hydrogen isotope retention in plasma-facing materials: review of recent experimental results
journal, March 2007
- Alimov, V. Kh; Roth, J.
- Physica Scripta, Vol. T128
A comparison of interatomic potentials for modeling tungsten–hydrogen–helium plasma–surface interactions
journal, August 2015
- Cusentino, Mary Alice; Hammond, Karl D.; Sefta, Faiza
- Journal of Nuclear Materials, Vol. 463
Structure, stability and diffusion of hydrogen in tungsten: A first-principles study
journal, June 2009
- Liu, Yue-Lin; Zhang, Ying; Luo, G. -N.
- Journal of Nuclear Materials, Vol. 390-391
Energetics of He and H atoms with vacancies in tungsten: First-principles approach
journal, January 2009
- Lee, Seung-Cheol; Choi, Jung-Hae; Lee, June Gunn
- Journal of Nuclear Materials, Vol. 383, Issue 3
Clustering of H and He, and their effects on vacancy evolution in tungsten in a fusion environment
journal, September 2014
- You, Yu-Wei; Li, Dongdong; Kong, Xiang-Shan
- Nuclear Fusion, Vol. 54, Issue 10
Surface morphology and deuterium retention in tungsten exposed to low-energy, high flux pure and helium-seeded deuterium plasmas
journal, December 2009
- Alimov, V. Kh; Shu, W. M.; Roth, J.
- Physica Scripta, Vol. T138
Plasma-material interactions in current tokamaks and their implications for next step fusion reactors
journal, December 2001
- Federici, G.; Skinner, C. H.; Brooks, J. N.
- Nuclear Fusion, Vol. 41, Issue 12
Configuration and binding energy of multiple hydrogen atoms trapped in monovacancy in bcc transition metals
journal, March 2012
- Ohsawa, Kazuhito; Eguchi, Keisuke; Watanabe, Hideo
- Physical Review B, Vol. 85, Issue 9
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
Hydrogen-storage materials for mobile applications
book, October 2010
- Schlapbach, Louis; Züttel, Andreas
- Materials for Sustainable Energy
Effect of He on D retention in W exposed to low-energy, high-fluence (D, He, Ar) mixture plasmas
journal, November 2011
- Baldwin, M. J.; Doerner, R. P.; Wampler, W. R.
- Nuclear Fusion, Vol. 51, Issue 12
Thermal Expansion of Tungsten at Low Temperatures
journal, December 1970
- Shah, Jayant S.; Straumanis, M. E.
- Journal of Applied Physics, Vol. 41, Issue 13
Role of grain boundary and dislocation loop in H blistering in W: A Density functional theory assessment
text, January 2011
- Xiao, W.; Geng, W. T.
- arXiv
Hydrogen bubble nucleation by self-clustering: Density Functional Theory and statistical models studies using tungsten as a model system
text, January 2017
- Hou, Jie; Kong, Xiang-Shan; Sun, Jingjing
- arXiv
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Surface coverage dependent mechanisms for the absorption and desorption of hydrogen from the W(1 1 0) and W(1 0 0) surfaces: a density functional theory investigation
journal, August 2019
- Ajmalghan, M.; Piazza, Z. A.; Hodille, E. A.
- Nuclear Fusion, Vol. 59, Issue 10