DFT studies of hydrogen retention in beryllium nitride

The valence band density of states of bulk beryllium nitride (alpha-Be3N2) and the solvation energy of hydrogen atoms in this nitride is herein studied using the generalized gradient approximation density functional theory. The DOS is compared to photoelectron spectroscopy investigations of nitrogen-implanted beryllium. The presence of defects (atomic vacancies) was taken into consideration in the calculations on the trapping of deuterium. The barriers of activation for hydrogen atom diffusion in the bulk and from the defect were calculated and compared to their values in pure beryllium metal and in beryllium oxide. Some consequences regarding the effects of nitrogenation of beryllium as a plasma-facing material in nuclear fusion devices are eventually proposed.