Theoretical investigation on the point defect formation energies in beryllium and comparison with experiments
Theoretical investigation on the point defect formation energies in beryllium and comparison with experiments
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DOI：
10.1016/j.nme.2017.05.012
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发表时间：
2017-08-01
影响因子：
2.6
通讯作者：
Linsmeier, C.
中科院分区：
文献类型：
--
作者：
Ferry, L.;Virot, F.;Linsmeier, C.
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. (C) 2017 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license.
