First-principles study of hydrogen adsorption behavior in C15 Laves phase compound ZrV2
The hydrogen absorption behavior of C15 Laves phase compounds ZrV2 has been systematically investigated by the first-principles calculations. In the C15 Laves phase, hydrogen atoms can occupy three possible tetrahedral interstitial positions—2A2B, 1A3B, and 4B—in which the 2A2B site, being the large...
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| Main Authors: | , , , , , , , , , |
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| Format: | article |
| Language: | EN |
| Published: |
AIP Publishing LLC
2021
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| Subjects: | |
| Online Access: | https://doaj.org/article/ab0c0f1d83e9414792cfc9472bc586b1 |
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