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

•DFT investigations dedicated to the hcp beryllium.•An experimental value of vacancy formation energy is proposed on the basis of a critical assessment.•Accurate determination of the vacancy formation energy of monovacancy. Beryllium will be used as a plasma-facing material for ITER and will retain...

Full description

Saved in:
Bibliographic Details
Published in:Nuclear materials and energy 2017-08, Vol.12, p.453-457
Main Authors: Ferry, L., Virot, F., Barrachin, M., Ferro, Y., Pardanaud, C., Matveev, D., Wensing, M., Dittmar, T., Koppen, M., Linsmeier, C.
Format: Article
Language:English
Subjects:
Chemical Sciences
Condensed Matter
Materials Science
or physical chemistry
Physics
Theoretical and
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:•DFT investigations dedicated to the hcp beryllium.•An experimental value of vacancy formation energy is proposed on the basis of a critical assessment.•Accurate determination of the vacancy formation energy of monovacancy. 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.
ISSN:2352-1791
2352-1791
DOI:10.1016/j.nme.2017.05.012