Journal
APPLIED PHYSICS LETTERS
Volume 100, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3682317
Keywords
ab initio calculations; aluminium compounds; crystal structure; high-pressure solid-state phase transformations; sodium compounds; X-ray diffraction
Categories
Funding
- National Science Foundation of China [11174152, 50821001]
- 973 Program of China [2010CB731605, 2011CB808205]
- Postdoctoral Fund of China [20090460685, 201104302]
- State Key Laboratory of Metastable Materials Science and Technology [201106]
- Intel Corporation
- Research Foundation of Stony Brook University
- Rosnauka (Russia) [02.740.11.5102]
- DARPA [N66001-10-1-4037]
- National Science Foundation [EAR-1114313]
- Directorate For Geosciences
- Division Of Earth Sciences [1114313] Funding Source: National Science Foundation
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High-pressure phases of NaAlH4 are predicted using the ab initio evolutionary algorithm. our first-principles calculations reveal that the low-pressure I4(1)/a phase containing AlH4 tetrahedra transforms into the monoclinic P2(1)/c phase at 3.8 GPa and then into the orthorhombic Ima2 phase at 20.5 GPa. The predicted two structures contain AlH6 octahedra and AlH7 decahedra, respectively. Coexistence of P2(1)/c and Ima2 phases can explain better the measured x-ray diffraction patterns, transition pressure, and volume contraction. Our results provide a comprehensive understanding for the experimental findings. (C) 2012 American Institute of Physics. [doi: 10.1063/1.3682317]
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