Dynamics and Thermodynamics of a Novel Phase of NaAlH[subscript 4]
We characterize a novel orthorhombic phase (γ) of NaAlH[subscript 4], discovered using first-principles molecular dynamics, and discuss its relevance to the dehydrogenation mechanism. This phase is close in energy to the known low-temperature structure and becomes the stabler phase above 320 K, than...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society,
2010-03-10T20:00:44Z.
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| Subjects: | |
| Online Access: | Get fulltext |