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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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-12-01
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| Series: | Nuclear Materials and Energy |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179124001625 |
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