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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

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:
Report Number(s):
SAND-2018-9888J
Journal ID: ISSN 1359-6454; 667714
Grant/Contract Number:
NA0003525; 633053; ANR-11-IDEX-0001-02
Type:
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 145; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
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) (SC-24); USDOE National Nuclear Security Administration (NNSA); European Union (EU); National Agency for Research (ANR) (France)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; DFT; low energy ion spectroscopy; tungsten; hydrogen; surface
OSTI Identifier:
1473929

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., Web. doi: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. doi:10.1016/j.actamat.2017.12.029.
Piazza, Z. A., Ajmalghan, M., Ferro, Y., and Kolasinski, R. D.. 2017. "Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data". United States. doi: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}
}