DFT studies of hydrogen retention in beryllium nitride

被引：11
作者：
Allouche, A. [1 ,2 ]
Oberkofler, M. [3 ]
Koeppen, M. [4 ]
Linsmeier, Ch [4 ]
机构：
[1] CNRS, Phys Interact Ion & Mol, F-13397 Marseille 20, France
[2] Aix Marseille Univ, UMR7345, F-13397 Marseille 20, France
[3] Max Planck Inst Plasma Phys, D-85748 Garching, Germany
[4] Forschungszentrum Julich, Inst Energie & Klimaforsch Plasmaphys, D-52425 Julich, Germany
来源：
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2015年 / 40卷 / 46期
关键词：
Hydrogen retention; Plasma-facing materials in ITER; MAGNESIUM-NITRIDES; OPTICAL-PROPERTIES; POINT-DEFECTS; 1ST-PRINCIPLES; MONOXIDE; CARBON;
D O I：
10.1016/j.ijhydene.2015.09.074
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：16419 / 16428
页数：10
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