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 language | English |
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Pages (from-to) | 176-182 |
Number of pages | 7 |
Journal | Computational Materials Science |
Volume | 153 |
DOIs | |
Publication status | Published - 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