Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni
| Autor: | Jörg Neugebauer, Roger C. Reed, Fritz Körmann, Yilun Gong, Blazej Grabowski, Albert Glensk |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Condensed matter physics Phonon Magnetism Anharmonicity chemistry.chemical_element 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Gibbs free energy Nickel symbols.namesake chemistry Vacancy defect 0103 physical sciences symbols Density functional theory 010306 general physics 0210 nano-technology |
| Zdroj: | Physical Review B, 97(21) Physical Review B |
| ISSN: | 2469-9969 2469-9950 |
| DOI: | 10.1103/physrevb.97.214106 |
| Popis: | Quantum-mechanical calculations are used to determine the temperature dependence of the Gibbs energy of vacancy formation in nickel. Existing data reveal a discrepancy between the high-temperature estimates from experiments and low-temperature approximations from density functional theory. Our finite-temperature calculations - which include the effects of magnetism and fully interacting phonon vibrations - demonstrate that this discrepancy is mostly caused by the previously neglected explicit anharmonic contribution. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|