High-pressure phases of NaAlH 4 from first principles

Xiang Feng Zhou, Xiao Dong, Zhisheng Zhao, Artem R. Oganov, Yongjun Tian, Hui Tian Wang

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


High-pressure phases of NaAlH 4 are predicted using the ab initio evolutionary algorithm. our first-principles calculations reveal that the low-pressure I4 1/a phase containing AlH 4 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 AlH 6 octahedra and AlH 7 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.

Original languageEnglish
Article number061905
JournalApplied Physics Letters
Issue number6
Publication statusPublished - 6 Feb 2012
Externally publishedYes


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