Quantum Modeling of Hydrogen Retention in Beryllium Bulk and Vacancies

Numerous experiments have been Performed In the past few years oil solid hydride deposition under beryllium-seeded plasma action or oil energetic hydrogen implantation into metallic beryllium. This article reports oil 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.