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Features of Helium–Vacancy Complex Formation at the Zr/Nb Interface

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...

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Autores principales: Svyatkin, Leonid, Terenteva, Daria, Laptev, Roman
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10220643/
https://www.ncbi.nlm.nih.gov/pubmed/37241370
http://dx.doi.org/10.3390/ma16103742
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author Svyatkin, Leonid
Terenteva, Daria
Laptev, Roman
author_facet Svyatkin, Leonid
Terenteva, Daria
Laptev, Roman
author_sort Svyatkin, Leonid
collection PubMed
description 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.
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spelling pubmed-102206432023-05-28 Features of Helium–Vacancy Complex Formation at the Zr/Nb Interface Svyatkin, Leonid Terenteva, Daria Laptev, Roman Materials (Basel) Article 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. MDPI 2023-05-15 /pmc/articles/PMC10220643/ /pubmed/37241370 http://dx.doi.org/10.3390/ma16103742 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Svyatkin, Leonid
Terenteva, Daria
Laptev, Roman
Features of Helium–Vacancy Complex Formation at the Zr/Nb Interface
title Features of Helium–Vacancy Complex Formation at the Zr/Nb Interface
title_full Features of Helium–Vacancy Complex Formation at the Zr/Nb Interface
title_fullStr Features of Helium–Vacancy Complex Formation at the Zr/Nb Interface
title_full_unstemmed Features of Helium–Vacancy Complex Formation at the Zr/Nb Interface
title_short Features of Helium–Vacancy Complex Formation at the Zr/Nb Interface
title_sort features of helium–vacancy complex formation at the zr/nb interface
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10220643/
https://www.ncbi.nlm.nih.gov/pubmed/37241370
http://dx.doi.org/10.3390/ma16103742
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