The dominant roles of “electron-density-mechanism” and “chemical-bonding-mechanism” for hydrogen in molybdenum and lithium
Using first-principles calculations, we have systematically studied structures and thermodynamic stability of interstitial H as well as the H-vacancy interaction in molybdenum (Mo) and lithium (Li). Single H atom prefers to occupy tetrahedral interstitial position (TIP) and octahedral interstitial p...
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| Автори: | , , , , , |
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| Формат: | Artigo |
| Мова: | Inglês |
| Опубліковано: |
Elsevier
2024-12-01
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| Серія: | Nuclear Materials and Energy |
| Предмети: | |
| Онлайн доступ: | http://www.sciencedirect.com/science/article/pii/S2352179124001625 |
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