Influence of vacancy on helium interaction with a-Zirconium
| Parent link: | Journal of Physics: Conference Series Vol. 1989 : Prospects of Fundamental Sciences Development (PFSD 2021).— 2021.— [012039, 6 p.] |
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| Other Authors: | , |
| Summary: | Title screen The first-principle calculations of the interaction between helium and zirconium have been carried out. The main feature of studying such systems is the localization of a He atom in a region near the vacancy in Zr. It has shown that the location of a helium atom in a vacancy vicinity leads to lower formation energy. The calculated density of electron states curves revealed shifts of He 1s state by ~ 0.5 eV towards higher binding energies while located the vacancy vicinity against He-in-vacancy position. Moreover, He 2s states are observed in a region of Zr 4d states from -1.2 to -0.1 eV suggest the hybridization between these states. The crystal orbital Hamilton populations curves have been analyzed to reveal the features of the Zr-He chemical interaction due to the hybridization of He 2s and Zr 4d states. |
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2021
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| Online Access: | https://doi.org/10.1088/1742-6596/1989/1/012039 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=665365 |
| Summary: | Title screen The first-principle calculations of the interaction between helium and zirconium have been carried out. The main feature of studying such systems is the localization of a He atom in a region near the vacancy in Zr. It has shown that the location of a helium atom in a vacancy vicinity leads to lower formation energy. The calculated density of electron states curves revealed shifts of He 1s state by ~ 0.5 eV towards higher binding energies while located the vacancy vicinity against He-in-vacancy position. Moreover, He 2s states are observed in a region of Zr 4d states from -1.2 to -0.1 eV suggest the hybridization between these states. The crystal orbital Hamilton populations curves have been analyzed to reveal the features of the Zr-He chemical interaction due to the hybridization of He 2s and Zr 4d states. |
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| DOI: | 10.1088/1742-6596/1989/1/012039 |