TY - JOUR
T1 - Stable structure of hydrogen atoms trapped in tungsten divacancy
AU - Ohsawa, Kazuhito
AU - Toyama, Takeshi
AU - Hatano, Yuji
AU - Yamaguchi, Masatake
AU - Watanabe, Hideo
N1 - Funding Information:
This work was supported by JSPS KAKENHI Grant Number 17K06993, and the collaboration programs of Research Institute for Applied Mechanics, Kyushu University and Hydrogen Isotope Research Center, Organization for Promotion Research, University of Toyama. A part of this work was carried out using Japan Fusion Reactor Simulator 1 (JFRS-1) supercomputer system at Computational Simulation Center of International Fusion Energy Research Center (IFERC-CSC), Aomori, Japan, in National Institutes for Quantum and Radiological Science and Technology.
Funding Information:
This work was supported by JSPS KAKENHI Grant Number 17K06993 , and the collaboration programs of Research Institute for Applied Mechanics, Kyushu University and Hydrogen Isotope Research Center, Organization for Promotion Research, University of Toyama . A part of this work was carried out using Japan Fusion Reactor Simulator 1 (JFRS-1) supercomputer system at Computational Simulation Center of International Fusion Energy Research Center (IFERC-CSC), Aomori, Japan, in National Institutes for Quantum and Radiological Science and Technology.
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/12/15
Y1 - 2019/12/15
N2 - Stable structures of hydrogen atoms trapped in a divacancy in tungsten and their binding energies are presented on the basis of first-principle calculations. The hydrogen atoms are favorable sitting in the vicinity of octahedral interstitial sites (O-sites) next to the divacancy. Besides, hydrogen atoms preferentially occupy O-sites located in the center of the divacancy. As hydrogen atoms increases, O-sites located in the periphery of the divacancy are also occupied by the hydrogen atoms. The divacancy in tungsten is energetically unstable, compared with two isolated monovacancies. However, the divacancy is extremely stabilized by the hydrogen atom trapping. The binding energy of the divacancy depends on the sort of the hydrogen isotope.
AB - Stable structures of hydrogen atoms trapped in a divacancy in tungsten and their binding energies are presented on the basis of first-principle calculations. The hydrogen atoms are favorable sitting in the vicinity of octahedral interstitial sites (O-sites) next to the divacancy. Besides, hydrogen atoms preferentially occupy O-sites located in the center of the divacancy. As hydrogen atoms increases, O-sites located in the periphery of the divacancy are also occupied by the hydrogen atoms. The divacancy in tungsten is energetically unstable, compared with two isolated monovacancies. However, the divacancy is extremely stabilized by the hydrogen atom trapping. The binding energy of the divacancy depends on the sort of the hydrogen isotope.
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U2 - 10.1016/j.jnucmat.2019.151825
DO - 10.1016/j.jnucmat.2019.151825
M3 - Article
AN - SCOPUS:85073205633
VL - 527
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
SN - 0022-3115
M1 - 151825
ER -