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Article

First-Principles Calculations and Experimental Study of H+-Irradiated Zr/Nb Nanoscale Multilayer System

1
Division for Experimental Physics, National Research Tomsk Polytechnic University, 634050 Tomsk, Russia
2
Dzhelepov Laboratory of Nuclear Problems, Joint Institute for Nuclear Research, 141980 Dubna, Russia
3
Department of Structural Research, Institute of Nuclear Physics Polish Academy of Sciences, PL-31342 Krakow, Poland
4
Department of Solid State Physics, Belarus State University, 220030 Minsk, Belarus
*
Author to whom correspondence should be addressed.
Academic Editor: Belén Díaz Fernández
Metals 2021, 11(4), 627; https://doi.org/10.3390/met11040627
Received: 9 March 2021 / Revised: 7 April 2021 / Accepted: 10 April 2021 / Published: 13 April 2021
Nanoscale multilayer coating (NMC) based on Zr/Nb layers (100/100 nm) before and after H+ irradiation was investigated by combining experimental techniques with first-principles calculations. Detailed studies of structural and phase state and defect structure of Zr/Nb NMC were performed using methods of transmission electron microscopy, X-ray structural analysis, glow discharge optical emission spectrometry, and the Doppler broadening spectroscopy using variable energy positron beam. The first-principles calculations of binding energies for hydrogen in metal Zr/Nb layers was carried out by the pseudopotential method within the density functional theory framework. First-principles calculations and experimental data indicate the presence of macro- and microstrains predominantly in the zirconium layers of Zr/Nb NMC. The main feature of the studied Zr/Nb NMC is the predominant hydrogen localization in Zr layers near the interfaces. The annihilation of positrons is shown to occur mainly in the Zr layers in the vicinity of the interface. View Full-Text
Keywords: nanoscale multilayer coatings; H+ irradiation; density functional theory; positron annihilation nanoscale multilayer coatings; H+ irradiation; density functional theory; positron annihilation
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MDPI and ACS Style

Laptev, R.; Svyatkin, L.; Krotkevich, D.; Stepanova, E.; Pushilina, N.; Lomygin, A.; Ognev, S.; Siemek, K.; Uglov, V. First-Principles Calculations and Experimental Study of H+-Irradiated Zr/Nb Nanoscale Multilayer System. Metals 2021, 11, 627. https://doi.org/10.3390/met11040627

AMA Style

Laptev R, Svyatkin L, Krotkevich D, Stepanova E, Pushilina N, Lomygin A, Ognev S, Siemek K, Uglov V. First-Principles Calculations and Experimental Study of H+-Irradiated Zr/Nb Nanoscale Multilayer System. Metals. 2021; 11(4):627. https://doi.org/10.3390/met11040627

Chicago/Turabian Style

Laptev, Roman, Leonid Svyatkin, Dmitriy Krotkevich, Ekaterina Stepanova, Natalia Pushilina, Anton Lomygin, Sergei Ognev, Krzysztof Siemek, and Vladimir Uglov. 2021. "First-Principles Calculations and Experimental Study of H+-Irradiated Zr/Nb Nanoscale Multilayer System" Metals 11, no. 4: 627. https://doi.org/10.3390/met11040627

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