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 |
|---|---|
| Pages (from-to) | 176-182 |
| Number of pages | 7 |
| Journal | Computational Materials Science |
| Volume | 153 |
| DOIs | |
| Publication status | Published - 1 Oct 2018 |
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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
Cite this
Core electron level shifts in zirconium induced by vacancy, helium and hydrogen. / Svyatkin, L. A.; Lopatina, O. V.; Chernov, I. P.; Koroteev, Yu M.
In: Computational Materials Science, Vol. 153, 01.10.2018, p. 176-182.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Core electron level shifts in zirconium induced by vacancy, helium and hydrogen
AU - Svyatkin, L. A.
AU - Lopatina, O. V.
AU - Chernov, I. P.
AU - Koroteev, Yu M.
PY - 2018/10/1
Y1 - 2018/10/1
N2 - 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.
AB - 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.
KW - Binding energy
KW - Charge transfer
KW - Core-level shift
KW - Helium
KW - Hydrogen
KW - Vacancy
UR - http://www.scopus.com/inward/record.url?scp=85049341176&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85049341176&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2018.06.034
DO - 10.1016/j.commatsci.2018.06.034
M3 - Article
AN - SCOPUS:85049341176
VL - 153
SP - 176
EP - 182
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -