First-Principles Study on Various Point Defects Formed by Hydrogen and Helium Atoms in Tungsten
The different point defects formed by two hydrogen atoms or two helium atoms in tungsten were investigated through first-principles calculation. The energetically favorable site for a hydrogen atom is tetrahedral interstitial site while substitutional site is the most preferred site for a helium ato...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2017-01-01
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| Series: | Science and Technology of Nuclear Installations |
| Online Access: | http://dx.doi.org/10.1155/2017/6547939 |
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| _version_ | 1849397560768200704 |
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| author | Qiang Zhao Zheng Zhang Yang Li Xiaoping Ouyang |
| author_facet | Qiang Zhao Zheng Zhang Yang Li Xiaoping Ouyang |
| author_sort | Qiang Zhao |
| collection | DOAJ |
| description | The different point defects formed by two hydrogen atoms or two helium atoms in tungsten were investigated through first-principles calculation. The energetically favorable site for a hydrogen atom is tetrahedral interstitial site while substitutional site is the most preferred site for a helium atom. The formation energies of two hydrogen or helium atoms are determined by their positions, and they are not simply 2 times the formation energy of a single hydrogen or helium atom’s defect. After relaxation, two adjacent hydrogen atoms are away from each other while helium atoms are close to each other. The reasons for the interaction between two hydrogen or helium atoms are also discussed. |
| format | Article |
| id | doaj-art-acfbaf0db3184f379960d27aaf99d9cf |
| institution | Kabale University |
| issn | 1687-6075 1687-6083 |
| language | English |
| publishDate | 2017-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Science and Technology of Nuclear Installations |
| spelling | doaj-art-acfbaf0db3184f379960d27aaf99d9cf2025-08-20T03:38:58ZengWileyScience and Technology of Nuclear Installations1687-60751687-60832017-01-01201710.1155/2017/65479396547939First-Principles Study on Various Point Defects Formed by Hydrogen and Helium Atoms in TungstenQiang Zhao0Zheng Zhang1Yang Li2Xiaoping Ouyang3Beijing Key Laboratory of Passive Safety Technology for Nuclear Energy, School of Nuclear Science and Engineering, North China Electric Power University, Beijing 102206, ChinaBeijing Key Laboratory of Passive Safety Technology for Nuclear Energy, School of Nuclear Science and Engineering, North China Electric Power University, Beijing 102206, ChinaBeijing Key Laboratory of Passive Safety Technology for Nuclear Energy, School of Nuclear Science and Engineering, North China Electric Power University, Beijing 102206, ChinaBeijing Key Laboratory of Passive Safety Technology for Nuclear Energy, School of Nuclear Science and Engineering, North China Electric Power University, Beijing 102206, ChinaThe different point defects formed by two hydrogen atoms or two helium atoms in tungsten were investigated through first-principles calculation. The energetically favorable site for a hydrogen atom is tetrahedral interstitial site while substitutional site is the most preferred site for a helium atom. The formation energies of two hydrogen or helium atoms are determined by their positions, and they are not simply 2 times the formation energy of a single hydrogen or helium atom’s defect. After relaxation, two adjacent hydrogen atoms are away from each other while helium atoms are close to each other. The reasons for the interaction between two hydrogen or helium atoms are also discussed.http://dx.doi.org/10.1155/2017/6547939 |
| spellingShingle | Qiang Zhao Zheng Zhang Yang Li Xiaoping Ouyang First-Principles Study on Various Point Defects Formed by Hydrogen and Helium Atoms in Tungsten Science and Technology of Nuclear Installations |
| title | First-Principles Study on Various Point Defects Formed by Hydrogen and Helium Atoms in Tungsten |
| title_full | First-Principles Study on Various Point Defects Formed by Hydrogen and Helium Atoms in Tungsten |
| title_fullStr | First-Principles Study on Various Point Defects Formed by Hydrogen and Helium Atoms in Tungsten |
| title_full_unstemmed | First-Principles Study on Various Point Defects Formed by Hydrogen and Helium Atoms in Tungsten |
| title_short | First-Principles Study on Various Point Defects Formed by Hydrogen and Helium Atoms in Tungsten |
| title_sort | first principles study on various point defects formed by hydrogen and helium atoms in tungsten |
| url | http://dx.doi.org/10.1155/2017/6547939 |
| work_keys_str_mv | AT qiangzhao firstprinciplesstudyonvariouspointdefectsformedbyhydrogenandheliumatomsintungsten AT zhengzhang firstprinciplesstudyonvariouspointdefectsformedbyhydrogenandheliumatomsintungsten AT yangli firstprinciplesstudyonvariouspointdefectsformedbyhydrogenandheliumatomsintungsten AT xiaopingouyang firstprinciplesstudyonvariouspointdefectsformedbyhydrogenandheliumatomsintungsten |