Phys. Rev. B 76, 144114 (2007) [5 pages]Metallization of aluminum hydride at high pressures: A first-principles studyReceived 19 July 2007; published 29 October 2007 We have used first-principles density-functional-theory electronic structure methods and a random searching technique to identify stable high pressure phases of aluminum hydride (AlH3). We find a transition from the insulating low-pressure α phase to an insulating layered structure of space group Pnma at 34 GPa, and a transition to a semimetallic Pm3̅ n phase at 73 GPa. These phases are predicted to be stable against dehydridation (the evolution of H2 molecules), and they could be formed at pressures easily attainable within diamond-anvil-cell experiments. © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.76.144114
DOI:
10.1103/PhysRevB.76.144114
PACS:
62.50.+p, 71.15.Nc, 71.20.−b, 74.62.Fj
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