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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

Abstract : Herein, 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. 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. Preliminary Low Energy Ion Scattering (LEIS) and Direct Recoil Spectroscopy (DRS) measurements complement these results and tend to confirm the findings obtained by DFT. In particular, the preferred adsorption sites on both surfaces at any coverage, the reconstruction of the (100) surface and the saturation limits agree well. We show that depending on the coverage, hydrogen surface binding energies can be of the same magnitude as binding energies to defects like vacancies. As a consequence, surface effects should be included in models aiming to simulate retention and desorption of hydrogen from the bulk.
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Submitted on : Wednesday, May 16, 2018 - 11:42:27 AM
Last modification on : Wednesday, November 3, 2021 - 6:41:35 AM
Long-term archiving on: : Monday, September 24, 2018 - 11:20:04 PM

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Z.A. A Piazza, M. Ajmalghan, Y. Ferro, R.D. D Kolasinski. Saturation of Tungsten Surfaces with Hydrogen: A Density Functional Theory Study Complemented by Low Energy Ion Scattering and Direct Recoil Spectroscopy Data. Acta Materialia, 2018, 145, pp.388 - 398. ⟨10.1016/j.actamat.2017.12.029⟩. ⟨hal-01793169⟩

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