skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » 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.« less

Authors:
 [1];  [2]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (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. doi: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. doi: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 = {2019},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Multiscale modelling of the interaction of hydrogen with interstitial defects and dislocations in BCC tungsten
journal, November 2017


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
  • DOI: 10.1103/PhysRevLett.77.3865

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
  • DOI: 10.1063/1.5027805

Hydrogen bubbles in metals
journal, December 1993


Towards suppressing H blistering by investigating the physical origin of the H–He interaction in W
journal, October 2010


Trapping of multiple hydrogen atoms in a tungsten monovacancy from first principles
journal, November 2010


Optimal Electron Density Mechanism for Hydrogen on the Surface and at a Vacancy in Tungsten
journal, July 2012


Influence of grain boundaries on the radiation-induced defects and hydrogen in nanostructured and coarse-grained tungsten
journal, January 2017


A review of modelling and simulation of hydrogen behaviour in tungsten at different scales
journal, July 2014


Incident energy dependence of blistering at tungsten irradiated by low energy high flux deuterium plasma beams
journal, December 2005


Depth distribution of deuterium in single- and polycrystalline tungsten up to depths of several micrometers
journal, March 2005


Subsurface deuterium bubble formation in W due to low-energy high flux deuterium plasma exposure
journal, December 2016


Impact of combined hydrogen plasma and transient heat loads on the performance of tungsten as plasma facing material
journal, November 2015


Phase stability and elastic property of PdH and PdCuH phases
journal, December 2013


Towards understanding the strong trapping effects of noble gas elements on hydrogen in tungsten
journal, March 2017


First-principles calculations of transition metal solute interactions with hydrogen in tungsten
journal, December 2015


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Ab initio study of structural and mechanical property of solid molecular hydrogens
journal, June 2015


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
  • DOI: 10.1088/1361-648X/ab0f6b

A theoretical study of hydrogen adsorption and diffusion on a W(110) surface
journal, July 2007


Hydrogen interaction with point defects in tungsten
journal, September 2010


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
  • DOI: 10.1088/0965-0393/24/4/045006

Hydrogen-storage materials for mobile applications
journal, November 2001

  • Schlapbach, Louis; Züttel, Andreas
  • Nature, Vol. 414, Issue 6861
  • DOI: 10.1038/35104634

Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten
journal, December 2018


First-principles study of H on the reconstructed W(100) surface
journal, February 2010


Vacancy trapping mechanism for hydrogen bubble formation in metal
journal, May 2009


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
  • DOI: 10.1063/1.3505754

Effect of He on D retention in W exposed to low-energy, high-fluence (D, He, Ar) mixture plasmas
journal, August 2011


High-precision sampling for Brillouin-zone integration in metals
journal, August 1989


Molecular dynamics simulation of the formation, growth and bursting of bubbles in tungsten exposed to high fluxes of low energy deuterium
journal, August 2015


Temperature dependence of surface morphology and deuterium retention in polycrystalline ITER-grade tungsten exposed to low-energy, high-flux D plasma
journal, January 2012


A density functional theory assessment of the clustering behaviour of He and H in tungsten
journal, April 2009


Deuterium supersaturation in low-energy plasma-loaded tungsten surfaces
journal, November 2016


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
  • DOI: 10.1557/JMR.2010.0036

Mechanism for orientation dependence of blisters on W surface exposed to D plasma at low temperature
journal, August 2016


Influence of particle flux density and temperature on surface modifications of tungsten and deuterium retention
journal, December 2014


Strong hydrogen trapping at helium in tungsten: Density functional theory calculations
journal, April 2010


Dislocations mediate hydrogen retention in tungsten
journal, March 2014


Adsorption and penetration of hydrogen in W: A first principles study
journal, May 2011


Thermal Expansion of Tungsten at Low Temperatures
journal, August 1971

  • Shah, Jayant S.; Straumanis, M. E.
  • Journal of Applied Physics, Vol. 42, Issue 9
  • DOI: 10.1063/1.1660727

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


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
  • DOI: 10.1063/1.2103390

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
  • DOI: 10.1088/1361-648X/aa86bd

Simultaneous irradiation effects of hydrogen and helium ions on tungsten
journal, April 2009


Deuterium retention and morphological modifications of the surface in five grades of tungsten after deuterium plasma exposure
journal, September 2014


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
  • DOI: 10.1103/PhysRevB.13.5188

Hydrogen-enhanced localized plasticity—a mechanism for hydrogen-related fracture
journal, March 1994


Ordered arrangement of irradiation-induced defects of polycrystalline tungsten irradiated with low-energy hydrogen ions
journal, September 2015


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
  • DOI: 10.1016/S0168-583X(02)01832-3

Role of grain boundary and dislocation loop in H blistering in W: A density functional theory assessment
journal, November 2012


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
  • DOI: 10.13182/FST16-118

Effects of background gas impurities during D+ irradiation on D trapping in single crystal tungsten
journal, March 2005


Super-saturated hydrogen effects on radiation damages in tungsten under the high-flux divertor plasma irradiation
journal, July 2015


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
  • DOI: 10.13182/FST16-121

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992


Molecular dynamics simulation of deuterium trapping and bubble formation in tungsten
journal, March 2013


Microscopic damage of tungsten exposed to deuterium–helium mixture plasma in PISCES and its impacts on retention property
journal, August 2011


Deuterium trapping and surface modification of polycrystalline tungsten exposed to a high-flux plasma at high fluences
journal, February 2017


A comparison of interatomic potentials for modeling tungsten–hydrogen–helium plasma–surface interactions
journal, August 2015


Structure, stability and diffusion of hydrogen in tungsten: A first-principles study
journal, June 2009


Energetics of He and H atoms with vacancies in tungsten: First-principles approach
journal, January 2009


Clustering of H and He, and their effects on vacancy evolution in tungsten in a fusion environment
journal, September 2014


Plasma-material interactions in current tokamaks and their implications for next step fusion reactors
journal, December 2001


Configuration and binding energy of multiple hydrogen atoms trapped in monovacancy in bcc transition metals
journal, March 2012


    Works referencing / citing this record: