Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study

Yang, Li; Wirth, B. D.

doi:10.1063/1.5027805

Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study

Journal Article · Thu May 31 00:00:00 EDT 2018 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5027805· OSTI ID:1543863

Yang, Li ^[1]; Wirth, B. D. ^[2]

Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Understanding the interaction between hydrogen (H) and helium-vacancy (He-V) complexes in tungsten (W) is important for the development of plasma-facing materials in fusion reactors. H trapping by He_xV_y complexes in bulk W, as well as the H solution behavior and H trapping by He_xV complexes near W(100), W(111), and W(110) surfaces, has been investigated by first-principles computer simulations using density function theory. The results show that the sequential H binding energies to He_xV complexes in bulk W decrease with the increasing number of H and He. For the He_xV₂ complexes in bulk W, H prefers to trap at interstitial sites near the junction of the di-vacancy, where the H can minimize the isosurface of optimal charge density. The most stable interstitial sites for H below W surfaces are dependent on the surface orientation. Our calculations indicate that H atoms tend to prefer a depth of 0.3 nm below the W(100) and W(111) surfaces due to the surface reconstruction. Here, the binding energy of H to a HeV complex near W surfaces has the most significant orientation dependence below the W(111) surface, followed by the W(100) and W(110) surfaces. Compared with the bulk value, the largest difference in the average binding energy of H to the stable He_xV complexes at the three W surfaces is about 0.2 eV. Furthermore, the effect of surfaces on the H binding energy to He_xV complexes can be ignored for depths greater than 0.65 nm.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); UT-Battelle LLC/ORNL, Oak Ridge, TN (Unted States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1543863

Alternate ID(s):: OSTI ID: 1439760

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 21 Vol. 123; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (56)

Hydrogen bubbles in metals Condon, J. B.; Schober, T. Journal of Nuclear Materials, Vol. 207 https://doi.org/10.1016/0022-3115(93)90244-S	journal	December 1993
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Effects of helium bombardment on the deuterium behavior in tungsten Iwakiri, H.; Morishita, K.; Yoshida, N. Journal of Nuclear Materials, Vol. 307-311 https://doi.org/10.1016/S0022-3115(02)01178-9	journal	December 2002
Tritium retention in tungsten exposed to intense fluxes of 100 eV tritons Causey, R.; Wilson, K.; Venhaus, T. Journal of Nuclear Materials, Vol. 266-269 https://doi.org/10.1016/S0022-3115(98)00538-8	journal	March 1999
Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals Medasani, Bharat; Haranczyk, Maciej; Canning, Andrew Computational Materials Science, Vol. 101 https://doi.org/10.1016/j.commatsci.2015.01.018	journal	April 2015
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
Hydrogen and helium trapping in tungsten under simultaneous irradiations Lee, H. T.; Haasz, A. A.; Davis, J. W. Journal of Nuclear Materials, Vol. 363-365 https://doi.org/10.1016/j.jnucmat.2007.01.111	journal	June 2007
Energetics of He and H atoms with vacancies in tungsten: First-principles approach Lee, Seung-Cheol; Choi, Jung-Hae; Lee, June Gunn Journal of Nuclear Materials, Vol. 383, Issue 3 https://doi.org/10.1016/j.jnucmat.2008.09.017	journal	January 2009
A density functional theory assessment of the clustering behaviour of He and H in tungsten Becquart, C. S.; Domain, C. Journal of Nuclear Materials, Vol. 386-388 https://doi.org/10.1016/j.jnucmat.2008.12.085	journal	April 2009
Simultaneous irradiation effects of hydrogen and helium ions on tungsten Ueda, Y.; Fukumoto, M.; Yoshida, J. Journal of Nuclear Materials, Vol. 386-388 https://doi.org/10.1016/j.jnucmat.2008.12.300	journal	April 2009
Microscopic damage of tungsten exposed to deuterium–helium mixture plasma in PISCES and its impacts on retention property Miyamoto, M.; Nishijima, D.; Baldwin, M. J. Journal of Nuclear Materials, Vol. 415, Issue 1 https://doi.org/10.1016/j.jnucmat.2011.01.008	journal	August 2011
A full tungsten divertor for ITER: Physics issues and design status Pitts, R. A.; Carpentier, S.; Escourbiac, F. Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.008	journal	July 2013
Molecular dynamics simulation of the effect of sub-surface helium bubbles on hydrogen retention in tungsten Juslin, N.; Wirth, B. D. Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.270	journal	July 2013
A comparison of interatomic potentials for modeling tungsten–hydrogen–helium plasma–surface interactions Cusentino, Mary Alice; Hammond, Karl D.; Sefta, Faiza Journal of Nuclear Materials, Vol. 463 https://doi.org/10.1016/j.jnucmat.2014.10.043	journal	August 2015
First-principles investigation of helium dissolution and clustering at a tungsten (1 1 0) surface Wang, Jinlong; Zhang, Ying; Zhou, Hong-Bo Journal of Nuclear Materials, Vol. 461 https://doi.org/10.1016/j.jnucmat.2015.03.026	journal	June 2015
A theoretical study of hydrogen adsorption and diffusion on a W(110) surface Nojima, A.; Yamashita, K. Surface Science, Vol. 601, Issue 14 https://doi.org/10.1016/j.susc.2007.05.019	journal	July 2007
Dynamics of small mobile helium clusters near tungsten surfaces Hu, Lin; Hammond, Karl D.; Wirth, Brian D. Surface Science, Vol. 626 https://doi.org/10.1016/j.susc.2014.03.020	journal	August 2014
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions Perez, Danny; Sandoval, Luis; Blondel, Sophie Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-02428-2	journal	May 2017
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Morphologies of tungsten nanotendrils grown under helium exposure Wang, Kun; Doerner, R. P.; Baldwin, M. J. Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep42315	journal	February 2017
First-principles investigation of the orientation influenced He dissolution and diffusion behaviors on W surfaces Pan, G. Y.; Li, Y. G.; Zhang, Y. S. RSC Advances, Vol. 7, Issue 41 https://doi.org/10.1039/C7RA03281A	journal	January 2017
Thermal Expansion of Tungsten at Low Temperatures Shah, Jayant S.; Straumanis, M. E. Journal of Applied Physics, Vol. 41, Issue 13 https://doi.org/10.1063/1.1658605	journal	December 1970
Thermal Expansion of Tungsten at Low Temperatures Shah, Jayant S.; Straumanis, M. E. Journal of Applied Physics, Vol. 42, Issue 9 https://doi.org/10.1063/1.1660727	journal	August 1971
Difference in formation of hydrogen and helium clusters in tungsten Henriksson, K. O. E.; Nordlund, K.; Krasheninnikov, A. Applied Physics Letters, Vol. 87, Issue 16 https://doi.org/10.1063/1.2103390	journal	October 2005
Deuterium retention in tungsten exposed to low-energy pure and helium-seeded deuterium plasmas Ogorodnikova, O. V.; Schwarz-Selinger, T.; Sugiyama, K. Journal of Applied Physics, Vol. 109, Issue 1 https://doi.org/10.1063/1.3505754	journal	January 2011
Helium bubble bursting in tungsten Sefta, Faiza; Juslin, Niklas; Wirth, Brian D. Journal of Applied Physics, Vol. 114, Issue 24 https://doi.org/10.1063/1.4860315	journal	December 2013
First-principles study of stability of helium-vacancy complexes below tungsten surfaces Yang, L.; Bergstrom, Z. J.; Wirth, B. D. Journal of Applied Physics, Vol. 123, Issue 20 https://doi.org/10.1063/1.5027088	journal	May 2018
Plasma-material interactions in current tokamaks and their implications for next step fusion reactors Federici, G.; Skinner, C. H.; Brooks, J. N. Nuclear Fusion, Vol. 41, Issue 12 https://doi.org/10.1088/0029-5515/41/12/218	journal	December 2001
Towards suppressing H blistering by investigating the physical origin of the H–He interaction in W Zhou, Hong-Bo; Liu, Yue-Lin; Jin, Shuo Nuclear Fusion, Vol. 50, Issue 11 https://doi.org/10.1088/0029-5515/50/11/115010	journal	October 2010
Effect of He on D retention in W exposed to low-energy, high-fluence (D, He, Ar) mixture plasmas Baldwin, M. J.; Doerner, R. P.; Wampler, W. R. Nuclear Fusion, Vol. 51, Issue 10 https://doi.org/10.1088/0029-5515/51/10/103021	journal	August 2011
Effect of He on D retention in W exposed to low-energy, high-fluence (D, He, Ar) mixture plasmas Baldwin, M. J.; Doerner, R. P.; Wampler, W. R. Nuclear Fusion, Vol. 51, Issue 12 https://doi.org/10.1088/0029-5515/51/12/129501	journal	November 2011
Tungsten surface evolution by helium bubble nucleation, growth and rupture Sefta, Faiza; Hammond, Karl D.; Juslin, Niklas Nuclear Fusion, Vol. 53, Issue 7 https://doi.org/10.1088/0029-5515/53/7/073015	journal	June 2013
A review of modelling and simulation of hydrogen behaviour in tungsten at different scales Lu, Guang-Hong; Zhou, Hong-Bo; Becquart, Charlotte S. Nuclear Fusion, Vol. 54, Issue 8 https://doi.org/10.1088/0029-5515/54/8/086001	journal	July 2014
Impact of combined hydrogen plasma and transient heat loads on the performance of tungsten as plasma facing material Wirtz, M.; Bardin, S.; Huber, A. Nuclear Fusion, Vol. 55, Issue 12 https://doi.org/10.1088/0029-5515/55/12/123017	journal	November 2015
Molecular dynamics and Monte Carlo hybrid simulation for fuzzy tungsten nanostructure formation Ito, A. M.; Takayama, A.; Oda, Y. Nuclear Fusion, Vol. 55, Issue 7 https://doi.org/10.1088/0029-5515/55/7/073013	journal	June 2015
Super-saturated hydrogen effects on radiation damages in tungsten under the high-flux divertor plasma irradiation Kato, D.; Iwakiri, H.; Watanabe, Y. Nuclear Fusion, Vol. 55, Issue 8 https://doi.org/10.1088/0029-5515/55/8/083019	journal	July 2015
Hydrogen isotope retention in plasma-facing materials: review of recent experimental results Alimov, V. Kh; Roth, J. Physica Scripta, Vol. T128 https://doi.org/10.1088/0031-8949/2007/T128/002	journal	March 2007
Helium segregation on surfaces of plasma-exposed tungsten Maroudas, Dimitrios; Blondel, Sophie; Hu, Lin Journal of Physics: Condensed Matter, Vol. 28, Issue 6 https://doi.org/10.1088/0953-8984/28/6/064004	journal	January 2016
Ab initio study of tungsten defects near the surface Guerrero, C. L.; Gordillo, N.; Iglesias, R. Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 4 https://doi.org/10.1088/0965-0393/24/4/045006	journal	March 2016
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
High-precision sampling for Brillouin-zone integration in metals Methfessel, M.; Paxton, A. T. Physical Review B, Vol. 40, Issue 6 https://doi.org/10.1103/PhysRevB.40.3616	journal	August 1989
Multilayer-relaxation geometry and electronic structure of a W(111) surface Holzwarth, N. A. W.; Chervenak, J. A.; Kimmer, C. J. Physical Review B, Vol. 48, Issue 16 https://doi.org/10.1103/PhysRevB.48.12136	journal	October 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
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
Diffusion of Fe atoms on W surfaces and Fe ∕ W films and along surface steps Spišák, D.; Hafner, J. Physical Review B, Vol. 70, Issue 19 https://doi.org/10.1103/PhysRevB.70.195426	journal	November 2004
Vacancy trapping mechanism for hydrogen bubble formation in metal Liu, Yue-Lin; Zhang, Ying; Zhou, Hong-Bo Physical Review B, Vol. 79, Issue 17 https://doi.org/10.1103/PhysRevB.79.172103	journal	May 2009
Strong hydrogen trapping at helium in tungsten: Density functional theory calculations Jiang, B.; Wan, F. R.; Geng, W. T. Physical Review B, Vol. 81, Issue 13 https://doi.org/10.1103/PhysRevB.81.134112	journal	April 2010
Hydrogen interaction with point defects in tungsten Heinola, K.; Ahlgren, T.; Nordlund, K. Physical Review B, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevB.82.094102	journal	September 2010
Trapping of multiple hydrogen atoms in a tungsten monovacancy from first principles Ohsawa, Kazuhito; Goto, Junya; Yamakami, Masahiro Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/PhysRevB.82.184117	journal	November 2010
Configuration and binding energy of multiple hydrogen atoms trapped in monovacancy in bcc transition metals Ohsawa, Kazuhito; Eguchi, Keisuke; Watanabe, Hideo Physical Review B, Vol. 85, Issue 9 https://doi.org/10.1103/PhysRevB.85.094102	journal	March 2012
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
Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles Samolyuk, G. D.; Osetsky, Y. N.; Stoller, R. E. Fusion Science and Technology, Vol. 71, Issue 1 https://doi.org/10.13182/FST16-118	journal	January 2017
A Molecular Dynamics Study of Subsurface Hydrogen-Helium Bubbles in Tungsten Bergstrom, Z. J.; Cusentino, M. A.; Wirth, B. D. Fusion Science and Technology, Vol. 71, Issue 1 https://doi.org/10.13182/FST16-121	journal	January 2017
Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion Johnson, Donald F.; Carter, Emily A. Journal of Materials Research, Vol. 25, Issue 2 https://doi.org/10.1557/JMR.2010.0036	journal	February 2010

Cited By (1)

First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces Yang, L.; Wirth, B. D. Journal of Applied Physics, Vol. 125, Issue 16 https://doi.org/10.1063/1.5092595	journal	April 2019

Similar Records

First-principles study of stability of helium-vacancy complexes below tungsten surfaces

Journal Article · Wed May 23 20:00:00 EDT 2018 · Journal of Applied Physics · OSTI ID:1543860

First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces

Journal Article · Tue Apr 23 20:00:00 EDT 2019 · Journal of Applied Physics · OSTI ID:1528909

Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten

Journal Article · Mon Oct 22 20:00:00 EDT 2018 · Journal of Nuclear Materials · OSTI ID:1543568

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Physics

Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study

Citation Formats

References (56)

Cited By (1)

Similar Records

Related Subjects