Ab Initio Electronic Structure Study of α-Zirconium and Hydrogen
| Autor: | Misako Iwasawa, Naoki Soneda, Toshiharu Ohnuma |
|---|---|
| Rok vydání: | 2008 |
| Předmět: |
Zirconium
Materials science Hydrogen Mechanical Engineering Binding energy Ab initio chemistry.chemical_element Electronic structure Condensed Matter Physics Pseudopotential chemistry Mechanics of Materials Vacancy defect Physical chemistry General Materials Science Density functional theory Atomic physics |
| Zdroj: | MATERIALS TRANSACTIONS. 49:2765-2769 |
| ISSN: | 1347-5320 1345-9678 |
| DOI: | 10.2320/matertrans.mra2008184 |
| Popis: | The electronic structures of α-zirconium (Zr) and hydrogen (H) were calculated using density functional theory with the ultrasoft pseudopotential and generalized gradient approximation. The binding energy between a Zr vacancy and H, the migration energies of H in Zr with and without a Zr vacancy and the migration energy of a Zr vacancy with H were calculated, and the strong binding between a Zr vacancy and H was quantitatively demonstrated. |
| Databáze: | OpenAIRE |
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