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: | , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2010
|
| Online Access: | http://hdl.handle.net/1721.1/52480 |