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Quantum Modeling of Hydrogen Retention in Beryllium Bulk and Vacancies

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Physique des Interactions Ioniques et Moléculaires, CNRS and Université de Provence, Campus de Saint Jérôme, service 242, 13397 Marseille Cedex 20, France
Max-Planck-Institut für Plasmaphysik, EURATOM Association, Boltzmannstrasse 2, 85748 Garching bei München, Germany
* To whom correspondence should be addressed. E-mail: [email protected] (A.A.), [email protected] (Ch.L.).
Cite this: J. Phys. Chem. C 2010, 114, 8, 3588–3598
Publication Date (Web):February 9, 2010
Copyright © 2010 American Chemical Society

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    Abstract Image

    Numerous experiments have been performed in the past few years on solid hydride deposition under beryllium-seeded plasma action or on energetic hydrogen implantation into metallic beryllium. This article reports on calculations carried out using first-principles density functional theory (DFT) and discusses the results with respect to thermal desorption experiments. The structures of amorphous beryllium hydride were investigated for various H/Be ratios. They were compared to the structure of the organized BeH2 crystal as a test for the validity of this model. The formation and reactivity of atomic vacancies were also investigated, together with atomic hydrogen trapping. Hints are proposed for hydrogen detrapping mechanisms.

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