Core electron level shifts in zirconium induced by vacancy, helium and hydrogen

Research output: Contribution to journalArticle

Abstract

The paper presents a first-principle calculation of the influence of lattice defects (a hydrogen atom, a vacancy and a helium-in-vacancy complex) and their concentration on the core electron binding energies in zirconium atoms. It is shown that the formation of a vacancy or a helium-in-vacancy complex causes core-level shifts of Zr atoms to lower binding energies. Hydrogen dissolution leads to core-level shifts to both lower and higher binding energies. Besides, the effects of electron density redistribution in zirconium (due to the appearance of the defect and, as a consequence, the change of the crystal volume and the lattice relaxation around the defect) on the core electron binding energies are studied.

Original languageEnglish
Pages (from-to)176-182
Number of pages7
JournalComputational Materials Science
Volume153
DOIs
Publication statusPublished - 1 Oct 2018

Keywords

  • Binding energy
  • Charge transfer
  • Core-level shift
  • Helium
  • Hydrogen
  • Vacancy

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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