Solution and diffusion of hydrogen isotopes in tungsten-rhenium alloy
Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution...
Ausführliche Beschreibung
Autor*in: |
Ren, Fei [verfasserIn] |
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E-Artikel |
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Englisch |
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2017transfer abstract |
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7 |
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Enthalten in: An image segmentation algorithm based on double-layer pulse-coupled neural network model for kiwifruit detection - He, Fuliang ELSEVIER, 2019, Amsterdam [u.a.] |
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Übergeordnetes Werk: |
volume:491 ; year:2017 ; day:1 ; month:08 ; pages:206-212 ; extent:7 |
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DOI / URN: |
10.1016/j.jnucmat.2017.04.057 |
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ELV025667181 |
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520 | |a Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. | ||
520 | |a Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. | ||
650 | 7 | |a Tungsten-rhenium alloy |2 Elsevier | |
650 | 7 | |a Hydrogen isotopes |2 Elsevier | |
650 | 7 | |a First-principle calculations |2 Elsevier | |
650 | 7 | |a Solution and diffusion |2 Elsevier | |
700 | 1 | |a Yin, Wen |4 oth | |
700 | 1 | |a Yu, Quanzhi |4 oth | |
700 | 1 | |a Jia, Xuejun |4 oth | |
700 | 1 | |a Zhao, Zongfang |4 oth | |
700 | 1 | |a Wang, Baotian |4 oth | |
773 | 0 | 8 | |i Enthalten in |n Elsevier Science |a He, Fuliang ELSEVIER |t An image segmentation algorithm based on double-layer pulse-coupled neural network model for kiwifruit detection |d 2019 |g Amsterdam [u.a.] |w (DE-627)ELV00295916X |
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10.1016/j.jnucmat.2017.04.057 doi GBVA2017022000004.pica (DE-627)ELV025667181 (ELSEVIER)S0022-3115(16)31191-6 DE-627 ger DE-627 rakwb eng 530 620 530 DE-600 620 DE-600 620 VZ 53.00 bkl 35.06 bkl 54.00 bkl Ren, Fei verfasserin aut Solution and diffusion of hydrogen isotopes in tungsten-rhenium alloy 2017transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. Tungsten-rhenium alloy Elsevier Hydrogen isotopes Elsevier First-principle calculations Elsevier Solution and diffusion Elsevier Yin, Wen oth Yu, Quanzhi oth Jia, Xuejun oth Zhao, Zongfang oth Wang, Baotian oth Enthalten in Elsevier Science He, Fuliang ELSEVIER An image segmentation algorithm based on double-layer pulse-coupled neural network model for kiwifruit detection 2019 Amsterdam [u.a.] (DE-627)ELV00295916X volume:491 year:2017 day:1 month:08 pages:206-212 extent:7 https://doi.org/10.1016/j.jnucmat.2017.04.057 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 53.00 Elektrotechnik: Allgemeines VZ 35.06 Computeranwendungen Chemie VZ 54.00 Informatik: Allgemeines VZ AR 491 2017 1 0801 206-212 7 045F 530 |
spelling |
10.1016/j.jnucmat.2017.04.057 doi GBVA2017022000004.pica (DE-627)ELV025667181 (ELSEVIER)S0022-3115(16)31191-6 DE-627 ger DE-627 rakwb eng 530 620 530 DE-600 620 DE-600 620 VZ 53.00 bkl 35.06 bkl 54.00 bkl Ren, Fei verfasserin aut Solution and diffusion of hydrogen isotopes in tungsten-rhenium alloy 2017transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. Tungsten-rhenium alloy Elsevier Hydrogen isotopes Elsevier First-principle calculations Elsevier Solution and diffusion Elsevier Yin, Wen oth Yu, Quanzhi oth Jia, Xuejun oth Zhao, Zongfang oth Wang, Baotian oth Enthalten in Elsevier Science He, Fuliang ELSEVIER An image segmentation algorithm based on double-layer pulse-coupled neural network model for kiwifruit detection 2019 Amsterdam [u.a.] (DE-627)ELV00295916X volume:491 year:2017 day:1 month:08 pages:206-212 extent:7 https://doi.org/10.1016/j.jnucmat.2017.04.057 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 53.00 Elektrotechnik: Allgemeines VZ 35.06 Computeranwendungen Chemie VZ 54.00 Informatik: Allgemeines VZ AR 491 2017 1 0801 206-212 7 045F 530 |
allfields_unstemmed |
10.1016/j.jnucmat.2017.04.057 doi GBVA2017022000004.pica (DE-627)ELV025667181 (ELSEVIER)S0022-3115(16)31191-6 DE-627 ger DE-627 rakwb eng 530 620 530 DE-600 620 DE-600 620 VZ 53.00 bkl 35.06 bkl 54.00 bkl Ren, Fei verfasserin aut Solution and diffusion of hydrogen isotopes in tungsten-rhenium alloy 2017transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. Tungsten-rhenium alloy Elsevier Hydrogen isotopes Elsevier First-principle calculations Elsevier Solution and diffusion Elsevier Yin, Wen oth Yu, Quanzhi oth Jia, Xuejun oth Zhao, Zongfang oth Wang, Baotian oth Enthalten in Elsevier Science He, Fuliang ELSEVIER An image segmentation algorithm based on double-layer pulse-coupled neural network model for kiwifruit detection 2019 Amsterdam [u.a.] (DE-627)ELV00295916X volume:491 year:2017 day:1 month:08 pages:206-212 extent:7 https://doi.org/10.1016/j.jnucmat.2017.04.057 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 53.00 Elektrotechnik: Allgemeines VZ 35.06 Computeranwendungen Chemie VZ 54.00 Informatik: Allgemeines VZ AR 491 2017 1 0801 206-212 7 045F 530 |
allfieldsGer |
10.1016/j.jnucmat.2017.04.057 doi GBVA2017022000004.pica (DE-627)ELV025667181 (ELSEVIER)S0022-3115(16)31191-6 DE-627 ger DE-627 rakwb eng 530 620 530 DE-600 620 DE-600 620 VZ 53.00 bkl 35.06 bkl 54.00 bkl Ren, Fei verfasserin aut Solution and diffusion of hydrogen isotopes in tungsten-rhenium alloy 2017transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. Tungsten-rhenium alloy Elsevier Hydrogen isotopes Elsevier First-principle calculations Elsevier Solution and diffusion Elsevier Yin, Wen oth Yu, Quanzhi oth Jia, Xuejun oth Zhao, Zongfang oth Wang, Baotian oth Enthalten in Elsevier Science He, Fuliang ELSEVIER An image segmentation algorithm based on double-layer pulse-coupled neural network model for kiwifruit detection 2019 Amsterdam [u.a.] (DE-627)ELV00295916X volume:491 year:2017 day:1 month:08 pages:206-212 extent:7 https://doi.org/10.1016/j.jnucmat.2017.04.057 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 53.00 Elektrotechnik: Allgemeines VZ 35.06 Computeranwendungen Chemie VZ 54.00 Informatik: Allgemeines VZ AR 491 2017 1 0801 206-212 7 045F 530 |
allfieldsSound |
10.1016/j.jnucmat.2017.04.057 doi GBVA2017022000004.pica (DE-627)ELV025667181 (ELSEVIER)S0022-3115(16)31191-6 DE-627 ger DE-627 rakwb eng 530 620 530 DE-600 620 DE-600 620 VZ 53.00 bkl 35.06 bkl 54.00 bkl Ren, Fei verfasserin aut Solution and diffusion of hydrogen isotopes in tungsten-rhenium alloy 2017transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. Tungsten-rhenium alloy Elsevier Hydrogen isotopes Elsevier First-principle calculations Elsevier Solution and diffusion Elsevier Yin, Wen oth Yu, Quanzhi oth Jia, Xuejun oth Zhao, Zongfang oth Wang, Baotian oth Enthalten in Elsevier Science He, Fuliang ELSEVIER An image segmentation algorithm based on double-layer pulse-coupled neural network model for kiwifruit detection 2019 Amsterdam [u.a.] (DE-627)ELV00295916X volume:491 year:2017 day:1 month:08 pages:206-212 extent:7 https://doi.org/10.1016/j.jnucmat.2017.04.057 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 53.00 Elektrotechnik: Allgemeines VZ 35.06 Computeranwendungen Chemie VZ 54.00 Informatik: Allgemeines VZ AR 491 2017 1 0801 206-212 7 045F 530 |
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English |
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Enthalten in An image segmentation algorithm based on double-layer pulse-coupled neural network model for kiwifruit detection Amsterdam [u.a.] volume:491 year:2017 day:1 month:08 pages:206-212 extent:7 |
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Enthalten in An image segmentation algorithm based on double-layer pulse-coupled neural network model for kiwifruit detection Amsterdam [u.a.] volume:491 year:2017 day:1 month:08 pages:206-212 extent:7 |
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An image segmentation algorithm based on double-layer pulse-coupled neural network model for kiwifruit detection |
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solution and diffusion of hydrogen isotopes in tungsten-rhenium alloy |
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Solution and diffusion of hydrogen isotopes in tungsten-rhenium alloy |
abstract |
Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. |
abstractGer |
Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. |
abstract_unstemmed |
Rhenium is one of the main transmutation elements forming in tungsten under neutron irradiation. Therefore, it is essential to understand the influence of rhenium impurity on hydrogen isotopes retention in tungsten. First-principle calculations were used to study the properties of hydrogen solution and diffusion in perfect tungsten-rhenium lattice. The interstitial hydrogen still prefers the tetrahedral site in presence of rhenium, and rhenium atom cannot act directly as a trapping site of hydrogen. The presence of rhenium in tungsten raises the solution energy and the real normal modes of vibration on the ground state and the transition state, compared to hydrogen in pure tungsten. Without zero point energy corrections, the presence of rhenium decreases slightly the migration barrier. It is found that although the solution energy would tend to increase slightly with the rising of the concentration of rhenium, but which does not influence noticeably the solution energy of hydrogen in tungsten-rhenium alloy. The solubility and diffusion coefficient of hydrogen in perfect tungsten and tungsten-rhenium alloy have been estimated, according to Sievert's law and harmonic transition state theory. The results show the solubility of hydrogen in tungsten agrees well the experimental data, and the presence of Re would decrease the solubility and increase the diffusivity for the perfect crystals. |
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Solution and diffusion of hydrogen isotopes in tungsten-rhenium alloy |
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