Features of Helium-Vacancy Complex Formation at the Zr/Nb Interface
| Parent link: | Materials Vol. 16, iss. 10.— 2023.— [3742, 11 p.] |
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| Main Author: | |
| Corporate Author: | |
| Other Authors: | , |
| Summary: | Title screen A first-principles study of the atomic structure and electron density distribution at the Zr/Nb interface under the influence of helium impurities and helium–vacancy complexes was performed using the optimised Vanderbilt pseudopotential method. For the determination of the preferred positions of the helium atom, the vacancy and the helium–vacancy complex at the interface, the formation energy of the Zr-Nb-He system has been calculated. The preferred positions of the helium atoms are in the first two atomic layers of Zr at the interface, where helium–vacancy complexes form. This leads to a noticeable increase in the size of the reduced electron density areas induced by vacancies in the first Zr layers at the interface. The formation of the helium–vacancy complex reduces the size of the reduced electron density areas in the third Zr and Nb layers as well as in the Zr and Nb bulk. Vacancies in the first niobium layer near the interface attract the nearest zirconium atoms and partially replenish the electron density. This may indicate a possible self-healing of this type of defect. |
| Language: | English |
| Published: |
2023
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| Subjects: | |
| Online Access: | http://earchive.tpu.ru/handle/11683/132553 https://doi.org/10.3390/ma16103742 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=669607 |
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| 200 | 1 | |a Features of Helium-Vacancy Complex Formation at the Zr/Nb Interface |f L. A. Svyatkin, D. V. Terenteva , R. S. Laptev | |
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| 300 | |a Title screen | ||
| 320 | |a [References: 46 tit.] | ||
| 330 | |a A first-principles study of the atomic structure and electron density distribution at the Zr/Nb interface under the influence of helium impurities and helium–vacancy complexes was performed using the optimised Vanderbilt pseudopotential method. For the determination of the preferred positions of the helium atom, the vacancy and the helium–vacancy complex at the interface, the formation energy of the Zr-Nb-He system has been calculated. The preferred positions of the helium atoms are in the first two atomic layers of Zr at the interface, where helium–vacancy complexes form. This leads to a noticeable increase in the size of the reduced electron density areas induced by vacancies in the first Zr layers at the interface. The formation of the helium–vacancy complex reduces the size of the reduced electron density areas in the third Zr and Nb layers as well as in the Zr and Nb bulk. Vacancies in the first niobium layer near the interface attract the nearest zirconium atoms and partially replenish the electron density. This may indicate a possible self-healing of this type of defect. | ||
| 461 | |t Materials | ||
| 463 | |t Vol. 16, iss. 10 |v [3742, 11 p.] |d 2023 | ||
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| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a nanoscale multilayer | |
| 610 | 1 | |a coatings | |
| 610 | 1 | |a helium | |
| 610 | 1 | |a vacancy | |
| 610 | 1 | |a zirconium/niobium interface | |
| 610 | 1 | |a density functional theory | |
| 610 | 1 | |a наноразмерные многослойные покрытия | |
| 610 | 1 | |a гелий | |
| 610 | 1 | |a цирконий-ниобиевый сплав | |
| 610 | 1 | |a теория функционала плотности | |
| 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 Terenteva |b D. V. |c физик |c инженер Томского политехнического университета |f 1999- |g Daria Vitalevna |3 (RuTPU)RU\TPU\pers\47301 | |
| 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 | |
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