| Autor: |
M. Christensen, E. Wimmer, M.R. Gilbert, C. Geller, B. Dron, D. Nguyen-Manh |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
|
| Zdroj: |
Nuclear Materials and Energy, Vol 38, Iss , Pp 101611- (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2352-1791 |
| DOI: |
10.1016/j.nme.2024.101611 |
| Popis: |
Atomistic simulations using ab initio density functional theory and machine-learned potentials have been employed to map the structural, thermodynamic, and kinetic properties of the T-WOx system (x = 0 to 3). The simulations reveal that the T permeability is low in WO2, intermediate in W, and relatively high in WO3. Diffusion of T is slowest in WO2. Vacancies and self-interstitials are strong traps for T. Oxygen vacancies in WO2 are very strong traps for a few T atoms, while vacancies in bulk W can trap up to ten T atoms. Segregation to WO2 surfaces is energetically favourable. However, segregation of T to WO3 surfaces is energetically unfavourable at high surface coverage. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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