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

Piazza, Z. A.; Ajmalghan, M.; Ferro, Y.; Kolasinski, R. D.

doi:10.1016/j.actamat.2017.12.029

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 »« less

Authors:

Piazza, Z. A. ^[1]; Ajmalghan, M. ^[1];

^[1]; Kolasinski, R. D. ^[2]

Aix-Marseille Univ., Marseille (France). Lab. PIIM
Sandia National Lab. (SNL-CA), Livermore, CA (United States). Energy Innovation Dept.

Publication Date:: Fri Dec 22 00:00:00 EST 2017

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.  doi:10.1016/j.actamat.2017.12.029.

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                    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

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                    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.

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@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         = {Fri Dec 22 00:00:00 EST 2017},

  month        = {Fri Dec 22 00:00:00 EST 2017}

}

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https://doi.org/10.1016/j.actamat.2017.12.029

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Cited by: 26 works

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Figures / Tables:

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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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
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Maya, P. N.; Sharma, P.; Satyaprasad, A.
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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

Citation Formats

Figures / Tables:

Channeling of low-energy ions on hydrogen-covered single-crystal surfaces journal, March 2012

Analysis of hydrogen adsorption and surface binding configuration on tungsten using direct recoil spectrometry journal, August 2015

Plasma wall interactions in ITER journal, April 2006

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

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

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Deuterium retention in tungsten for fusion use journal, October 1998

Dynamic fuel retention in tokamak wall materials: An in situ laboratory study of deuterium release from polycrystalline tungsten at room temperature journal, December 2015

Influence of the microstructure on the deuterium retention in tungsten journal, August 2011

Hydrogen diffusion and vacancies formation in tungsten: Density Functional Theory calculations and statistical models journal, August 2015

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Thermodynamic model for grain boundary effects on hydrogen solubility, diffusivity and permeability in poly-crystalline tungsten journal, November 2016

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Ion-driven deuterium retention in tungsten journal, February 2008

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Space-Group Determination of the Low-Temperature W { 001 } ( 2 × 2 ) R 45 ° Surface Structure by Low-Energy-Electron Diffraction journal, September 1977

Hydrogen on Tungsten(100): Adsorbate-Induced Surface Reconstruction journal, November 1978

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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

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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

Hydrogen interactions with low-index surface orientations of tungsten journal, April 2019

Stabilization of defects by the presence of hydrogen in tungsten: simultaneous W-ion damaging and D-atom exposure journal, November 2018

Channeling of low-energy ions on hydrogen-covered single-crystal surfaces
journal, March 2012

Analysis of hydrogen adsorption and surface binding configuration on tungsten using direct recoil spectrometry
journal, August 2015

Plasma wall interactions in ITER
journal, April 2006

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

Temperature dependence of deuterium retention mechanisms in tungsten
journal, October 2012

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

Deuterium retention in tungsten for fusion use
journal, October 1998

Dynamic fuel retention in tokamak wall materials: An in situ laboratory study of deuterium release from polycrystalline tungsten at room temperature
journal, December 2015

Influence of the microstructure on the deuterium retention in tungsten
journal, August 2011

Hydrogen diffusion and vacancies formation in tungsten: Density Functional Theory calculations and statistical models
journal, August 2015

Thermodynamics of hydrogen-induced superabundant vacancy in tungsten
journal, March 2015

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

Thermodynamic model for grain boundary effects on hydrogen solubility, diffusivity and permeability in poly-crystalline tungsten
journal, November 2016

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

Transport of hydrogen in metals with occupancy dependent trap energies
journal, October 2014

Simulation of irradiation induced deuterium trapping in tungsten
journal, August 2012

Theoretical analysis of deuterium retention in tungsten plasma-facing components induced by various traps via thermal desorption spectroscopy
journal, August 2015

Ion-driven deuterium retention in tungsten
journal, February 2008

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

Space-Group Determination of the Low-Temperature $W {001} (\sqrt{2} \times \sqrt{2}) R 45 °$ Surface Structure by Low-Energy-Electron Diffraction
journal, September 1977

Hydrogen on Tungsten(100): Adsorbate-Induced Surface Reconstruction
journal, November 1978

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

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

Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion
journal, February 2010

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

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

Ab initio study of tungsten defects near the surface
journal, March 2016

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

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

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

Generalized Gradient Approximation Made Simple
journal, October 1996

Theoretical investigation on the point defect formation energies in beryllium and comparison with experiments
journal, August 2017

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

Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study
journal, April 2012

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

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

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

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

Hydrogen interactions with low-index surface orientations of tungsten
journal, April 2019

Stabilization of defects by the presence of hydrogen in tungsten: simultaneous W-ion damaging and D-atom exposure
journal, November 2018