Stable structure of hydrogen atoms trapped in tungsten divacancy

Kazuhito Ohsawa; Takeshi Toyama; Yuji Hatano; Masatake Yamaguchi; Hideo Watanabe

doi:10.1016/j.jnucmat.2019.151825

Stable structure of hydrogen atoms trapped in tungsten divacancy

Kazuhito Ohsawa, Takeshi Toyama, Yuji Hatano, Masatake Yamaguchi, Hideo Watanabe

International Research Center for Nuclear Materials Science

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

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.

Original language	English
Article number	151825
Journal	Journal of Nuclear Materials
Volume	527
DOIs	https://doi.org/10.1016/j.jnucmat.2019.151825
Publication status	Published - 2019 Dec 15

ASJC Scopus subject areas

Nuclear and High Energy Physics
Materials Science(all)
Nuclear Energy and Engineering

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title = "Stable structure of hydrogen atoms trapped in tungsten divacancy",

abstract = "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.",

author = "Kazuhito Ohsawa and Takeshi Toyama and Yuji Hatano and Masatake Yamaguchi and Hideo Watanabe",

note = "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. ",

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doi = "10.1016/j.jnucmat.2019.151825",

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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.

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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