Chunye Zhu

Publications (1)1.32 Total impact

• Article: High‐pressure phase transitions in NaBH4 from first‐principles calculations

  Chunye Zhu, Yanhui Liu, Fubo Tian, Tian Cui
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  ABSTRACT: We present a study on NaBH4 under high pressure by using the ab initio pseudopotential plane-wave method. The calculations show that a structural phase transition takes place at 10.91 GPa from the β-NaBH4 structure (tetragonal-) to the -NaBH4 structure (orthorhombic-Pnma). Band-structure calculation reveals that the two phases show an insulator behaviour with a finite energy gap. There is no pressure-induced softening behaviour from our calculated phonon dispersion curves near the phase transition pressure. We also characterize charge transfer and Mulliken population analyses of these structures. The Mulliken population analyses indicate that the β-NaBH4 phase is expected to be the most promising candidate for hydrogen storage.
  physica status solidi (b) 04/2011; 248(5):1139 - 1142. · 1.32 Impact Factor