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Title: Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data

Abstract

In this paper, we investigate the saturation limits of hydrogen on the (110) and (100) surfaces of tungsten via Density Functional Theory (DFT) and complement our findings with experimental measurements. We present a detailed study of the various stable configurations that hydrogen can adopt upon the surfaces at coverage ratios starting below 1.0, up to the point of their experimental coverage ratios, and beyond. We provide the many low-energy configurations that exist at all coverages along with the energy landscape they form. Our findings allow us to estimate that the saturation limit on each surface exists with one monolayer of hydrogen atoms adsorbed. In the case of (110) this corresponds to a coverage ratio of one hydrogen atom per tungsten atom, while in the case of (100) a full monolayer is present at a coverage ratio of 2.0 hydrogen atoms per tungsten atoms. Preliminary Low Energy Ion Scattering (LEIS) and Direct Recoil Spectroscopy (DRS) measurements complement this work on the W(110) surface. These results and some previously published measurements obtained on the W(100) surface confirm the findings obtained by DFT. Finally, in particular, the saturation limits on each surface, the preferred adsorption sites on both surfaces up to saturation, andmore » the reconstruction of the bare and unsaturated (100) surface.« less

Authors:
 [1];  [1]; ORCiD logo [1];  [2]
  1. Aix-Marseille Univ., Marseille (France). Lab. PIIM
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States). Energy Innovation Dept.
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States); Aix-Marseille Univ., Marseille (France)
Sponsoring Org.:
USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE National Nuclear Security Administration (NNSA); European Union (EU); National Agency for Research (ANR) (France)
OSTI Identifier:
1473929
Alternate Identifier(s):
OSTI ID: 1496397
Report Number(s):
SAND-2018-9888J
Journal ID: ISSN 1359-6454; 667714
Grant/Contract Number:  
NA0003525; 633053; ANR-11-IDEX-0001-02
Resource Type:
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 145; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; DFT; low energy ion spectroscopy; tungsten; hydrogen; surface

Citation Formats

Piazza, Z. A., Ajmalghan, M., Ferro, Y., and Kolasinski, R. D.. Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data. United States: N. p., 2017. Web. https://doi.org/10.1016/j.actamat.2017.12.029.
Piazza, Z. A., Ajmalghan, M., Ferro, Y., & Kolasinski, R. D.. Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data. United States. https://doi.org/10.1016/j.actamat.2017.12.029
Piazza, Z. A., Ajmalghan, M., Ferro, Y., and Kolasinski, R. D.. Fri . "Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data". United States. https://doi.org/10.1016/j.actamat.2017.12.029. https://www.osti.gov/servlets/purl/1473929.
@article{osti_1473929,
title = {Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data},
author = {Piazza, Z. A. and Ajmalghan, M. and Ferro, Y. and Kolasinski, R. D.},
abstractNote = {In this paper, we investigate the saturation limits of hydrogen on the (110) and (100) surfaces of tungsten via Density Functional Theory (DFT) and complement our findings with experimental measurements. We present a detailed study of the various stable configurations that hydrogen can adopt upon the surfaces at coverage ratios starting below 1.0, up to the point of their experimental coverage ratios, and beyond. We provide the many low-energy configurations that exist at all coverages along with the energy landscape they form. Our findings allow us to estimate that the saturation limit on each surface exists with one monolayer of hydrogen atoms adsorbed. In the case of (110) this corresponds to a coverage ratio of one hydrogen atom per tungsten atom, while in the case of (100) a full monolayer is present at a coverage ratio of 2.0 hydrogen atoms per tungsten atoms. Preliminary Low Energy Ion Scattering (LEIS) and Direct Recoil Spectroscopy (DRS) measurements complement this work on the W(110) surface. These results and some previously published measurements obtained on the W(100) surface confirm the findings obtained by DFT. Finally, in particular, the saturation limits on each surface, the preferred adsorption sites on both surfaces up to saturation, and the reconstruction of the bare and unsaturated (100) surface.},
doi = {10.1016/j.actamat.2017.12.029},
journal = {Acta Materialia},
number = ,
volume = 145,
place = {United States},
year = {2017},
month = {12}
}

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Cited by: 10 works
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Figures / Tables:

Fig. 1 Fig. 1: Top-view representations of the (A) W(110), (B) W(100), and (C) reconstructed W(100) surface definitions used in this work. Light blue circles represent surface tungsten atoms. White circles represent sub-surface tungsten atoms one layer below the surface.

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Works referenced in this record:

Plasma-surface interaction in the Be/W environment: Conclusions drawn from the JET-ILW for ITER
journal, August 2015


Impurity effects and temperature dependence of D retention in single crystal tungsten
journal, March 2003


Experimental determination of the deuterium binding energy with vacancies in tungsten
journal, August 2016


Effect of post-D+-irradiation time delay and pre-TDS heating on D retention in single crystal tungsten
journal, December 2006


Critical concentration for hydrogen bubble formation in metals
journal, September 2014


Macroscopic rate equation modeling of trapping/detrapping of hydrogen isotopes in tungsten materials
journal, December 2015


Study of hydrogen isotopes behavior in tungsten by a multi trapping macroscopic rate equation model
journal, January 2016


Phase Transition on Mo(100) and W(100) Surfaces
journal, May 1977


Reconstruction of the W (001) Surface and Its Reordering by Hydrogen Adsorption, Studied by MeV Ion Scattering
journal, January 1979


Hydrogen-Adsorption-Induced Reconstruction of Tungsten (100): Observation of Surface Vibrational Modes
journal, December 1978


Two-dimensional phases in chemisorption systems
journal, February 1983


H on tungsten(110): Studied by angle resolved photoemission and inelastic electron scattering
journal, June 1982


The adsorption of hydrogen on W(110) and Fe covered W(110) surfaces
journal, April 1997


Substrate and hydrogen phonons of the ordered p (2×1) and (2×2) phase and of the anomalous (1×1) phase of hydrogen on W(110)
journal, March 1996


Hydrogen Covered W(110) Surface: A Hydrogen Liquid with a Propensity for One-Dimensional Order
journal, August 1994


Hydrogen-induced phonon anomaly on the W(110) surface
journal, May 1992


Reconstruction of the W(110) surface induced by hydrogen adsorption
journal, February 1986


H 2 Chemisorption on W(100) and W(110) Surfaces
journal, March 2008

  • Busnengo, H. Fabio; Martínez, Alejandra E.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 14
  • DOI: 10.1021/jp711053c

Revisiting the Nonreactive Scattering of N 2 off W(100): On the Influence of the Scattering Azimuth on In-Plane Angular Distributions
journal, September 2014

  • Pétuya, R.; Plötz, P. -A.; Crespos, C.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 38
  • DOI: 10.1021/jp5016774

Comparative Theoretical Study of H 2 Eley–Rideal Recombination Dynamics on W(100) and W(110)
journal, May 2014

  • Pétuya, R.; Crespos, C.; Quintas-Sanchez, E.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 22
  • DOI: 10.1021/jp501679n

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

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990


Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/RevModPhys.73.515

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Ab initio calculations of hydrogen adsorption on (100) surfaces of palladium and rhodium
journal, July 1994


    Works referencing / citing this record:

    Fracture ab initio: A force-based scaling law for atomistically informed continuum models
    journal, November 2018

    • Möller, Johannes J.; Bitzek, Erik; Janisch, Rebecca
    • Journal of Materials Research, Vol. 33, Issue 22
    • DOI: 10.1557/jmr.2018.384

    Experimental characterization of hydrogen adsorption sites for H/W(111) using low energy ion scattering
    journal, December 2019


    Evaluation of tungsten as divertor plasma-facing material: results from ion irradiation experiments and computer simulations
    journal, June 2019


    Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H 2
    journal, January 2018

    • Galparsoro, Oihana; Busnengo, H. Fabio; Martinez, Alejandra E.
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 33
    • DOI: 10.1039/c8cp03690j

    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

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