This title appears in the Scientific Report :
2015
Please use the identifier:
http://dx.doi.org/10.1016/j.ijhydene.2015.09.074 in citations.
DFT studies of hydrogen retention in beryllium nitride
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...
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Personal Name(s): | Allouche, A. (Corresponding author) |
---|---|
Oberkofler, M. / Köppen, M. (Corresponding author) / Linsmeier, Ch. | |
Contributing Institute: |
Plasmaphysik; IEK-4 |
Published in: | International journal of hydrogen energy, 40 (2015) 46, S. 16419 - 16428 |
Imprint: |
New York, NY [u.a.]
Elsevier
2015
|
DOI: |
10.1016/j.ijhydene.2015.09.074 |
Document Type: |
Journal Article |
Research Program: |
Plasma-Wall-Interaction |
Publikationsportal JuSER |
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520 | |a 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. | ||
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