First-principles calculations and experimental study of h+-irradiated zr/nb nanoscale multilayer system

Roman Laptev, Leonid Svyatkin, Dmitriy Krotkevich, Ekaterina Stepanova, Natalia Pushilina, Anton Lomygin, Sergei Ognev, Krzysztof Siemek, Vladimir Uglov

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Article number627
Issue number4
Publication statusPublished - Apr 2021


  • Density functional theory
  • H irradiation
  • Nanoscale multilayer coatings
  • Positron annihilation

ASJC Scopus subject areas

  • Materials Science(all)

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