Theoretical investigation on the point defect formation energies in beryllium and comparison with experiments

Beryllium will be used as a plasma-facing material for ITER and will retain radioactive tritium fuel under normal operating conditions; this poses a safety issue. Vacancies play one the key roles in the trapping of tritium. This paper presents a first-principles investigation dedicated to point defect in hcp beryllium. After showing the bulk properties calculated herein agree well with experimental data, we calculated the formation energy of a single-vacancy and henceforth propose an estimate of 0.72 eV. This value is discussed with regard to previous theoretical and experimental studies.