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

Результат исследований: Материалы для журналаСтатья

Аннотация

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.

Язык оригиналаАнглийский
Страницы (с-по)176-182
Число страниц7
ЖурналComputational Materials Science
Том153
DOI
СостояниеОпубликовано - 1 окт 2018

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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