Effect of impurity carbon and oxygen atoms on the behavior of hydrogen in vanadium in a fusion environment: A first-principles study
Effect of impurity carbon and oxygen atoms on the behavior of hydrogen in vanadium in a fusion environment: A first-principles study
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聚变环境中杂质碳和氧原子对钒中氢行为的影响：第一性原理研究
DOI：
10.1142/s0217979218502326
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发表时间：
2018-08
影响因子：
1.7
通讯作者：
Liu Yue Lin
中科院分区：
文献类型：
--
作者：
Hua Juan;Li Ying;Liu Yue Lin
我们通过第一性原理计算研究了杂质X（X = C和O）原子对氢在钒中的行为的影响，钒是核聚变反应堆的一种理想结构材料。我们发现：（1）在块状钒中，相互作用……
We have investigated the effect of impurity X (X = C and O) atoms on the behavior of hydrogen in vanadium, which is an ideal structural material for nuclear fusion reactors, by first-principles calculations. We found that (1) in bulk V, the interaction between an interstitial H atom and an X atom is repulsive, and the interaction with O is much stronger than that with C. (2) The X–vacancy (vac) cluster can act as a center for capturing H in V. The C-vac cluster can trap as many as two H atoms, while the O–vac cluster can capture up to four H atoms. (3) C and O impurities can effectively decrease the trapping energy of a single H atom in a vacancy. The H-trapping energies in the C–vac and O–vac complexes are 0.88 eV and 0.46 eV, respectively, both of which are lower than those in the X-free vacancy. (4) Both H–X and X-metal interactions affect the H solubility in V. The above results provide important information for application of vanadium as a structural material for nuclear fusion tokamaks.
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影响因子：
3.1
作者：
N. Taylor;C. Forty;D. Petti;K. Mccarthy
通讯作者：
N. Taylor;C. Forty;D. Petti;K. Mccarthy
DOI：
10.15017/27087
发表时间：
2010-09
期刊：
Reports of Research Institute for Applied Mechanics,Kyushu University
影响因子：
--
作者：
K. Ohsawa;大澤 一人;Junya Goto;後藤 準也;Masahiro Yamakami;山上 真広;M. Yamaguchi;山口 正剛;M. Yagi
通讯作者：
K. Ohsawa;大澤 一人;Junya Goto;後藤 準也;Masahiro Yamakami;山上 真広;M. Yamaguchi;山口 正剛;M. Yagi
影响因子：
9.4
作者：
Counts, W. A.;Wolverton, C.;Gibala, R.
通讯作者：
Gibala, R.
影响因子：
3.7
作者：
R. Nazarov;T. Hickel;J. Neugebauer
通讯作者：
R. Nazarov;T. Hickel;J. Neugebauer
影响因子：
3.1
作者：
J. Condon;T. Schober
通讯作者：
J. Condon;T. Schober