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

Journal Article · · Acta Materialia
 [1];  [1];  [1];  [2]
  1. Aix-Marseille Univ., Marseille (France). Lab. PIIM
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States). Energy Innovation Dept.
+ Show Author Affiliations
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.
Research Organization:
Aix-Marseille Univ., Marseille (France); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Organization:
European Union (EU); National Agency for Research (ANR) (France); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)
Grant/Contract Number:
NA0003525
OSTI ID:
1473929
Alternate ID(s):
OSTI ID: 22744440
OSTI ID: 1496397
Report Number(s):
SAND--2018-9888J; 667714
Journal Information:
Acta Materialia, Journal Name: Acta Materialia Vol. 145; ISSN 1359-6454
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (7)

Stabilization of defects by the presence of hydrogen in tungsten: simultaneous W-ion damaging and D-atom exposure journal November 2018
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
Evaluation of tungsten as divertor plasma-facing material: results from ion irradiation experiments and computer simulations journal June 2019
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
Fracture ab initio: A force-based scaling law for atomistically informed continuum models journal November 2018

Figures / Tables (9)

Fig. 1(p. 24)figure Fig. 1
Fig. 2(p. 25)figure Fig. 2
Fig. 3(p. 26)figure Fig. 3
Fig. 4(p. 27)figure Fig. 4
Fig. 5(p. 28)figure Fig. 5
Table 1(p. 29)table Table 1
Table 2(p. 30)table Table 2
Table 3(p. 31)table Table 3
Table 4(p. 32)table Table 4

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Related Subjects

36 MATERIALS SCIENCE
DFT
hydrogen
low energy ion spectroscopy
surface
tungsten