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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| Egile nagusia: | |
| Erakunde egilea: | |
| Beste egile batzuk: | , |
| Gaia: | 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. |
| Hizkuntza: | ingelesa |
| Argitaratua: |
2021
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| Gaiak: | |
| Sarrera elektronikoa: | https://doi.org/10.1088/1742-6596/1989/1/012039 |
| Formatua: | Baliabide elektronikoa Liburu kapitulua |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=665365 |
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| 200 | 1 | |a Influence of vacancy on helium interaction with a-Zirconium |f L. A. Svyatkin, D. V. Terentjeva, R. S. Laptev | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 24 tit.] | ||
| 330 | |a 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. | ||
| 461 | 0 | |0 (RuTPU)RU\TPU\network\3526 |t Journal of Physics: Conference Series | |
| 463 | |t Vol. 1989 : Prospects of Fundamental Sciences Development (PFSD 2021) |o The XVIII International Conference 27-30 April 2021, Tomsk, Russia |v [012039, 6 p.] |d 2021 | ||
| 610 | 1 | |a электронный ресурс | |
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| 610 | 1 | |a цирконий | |
| 610 | 1 | |a плотность состояний | |
| 610 | 1 | |a электронные состояния | |
| 610 | 1 | |a химическое взаимодействие | |
| 610 | 1 | |a гибридизация | |
| 700 | 1 | |a Svyatkin |b L. A. |c physicist |c Associate Professor of Tomsk Polytechnic University, Candidate of Physical and Mathematical Sciences |f 1988- |g Leonid Aleksandrovich |3 (RuTPU)RU\TPU\pers\34216 |9 17747 | |
| 701 | 1 | |a Terentjeva |b D. V. |g Darjya Vitaljevna | |
| 701 | 1 | |a Laptev |b R. S. |c physicist, specialist in the field of non-destructive testing |c Associate Professor of Tomsk Polytechnic University, Doctor of Technical Sciences |f 1987- |g Roman Sergeevich |y Tomsk |3 (RuTPU)RU\TPU\pers\31884 |9 15956 | |
| 712 | 0 | 2 | |a Национальный исследовательский Томский политехнический университет |b Инженерная школа ядерных технологий |b Отделение экспериментальной физики |3 (RuTPU)RU\TPU\col\23549 |
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