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- W1641566978 abstract "We present a combined experimental and theoretical study of the technologically important ${mathrm{NaBH}}_{4}$ compound under high pressure. Using Raman spectroscopy at room temperature, we have found that ${mathrm{NaBH}}_{4}$ undergoes a structural phase transformation starting at 10.0 GPa with the pure high-pressure phase being established above 15.0 GPa. In order to compare the Raman data recorded under high pressure with the low-temperature tetragonal phase of ${mathrm{NaBH}}_{4}$, we have also performed a cooling experiment. The known order-disorder transition from the fcc to the tetragonal structure was then observed. However, the new high pressure phase does not correspond to this low-temperature structure. Using first-principle calculations based on the density functional theory, we show that the high-pressure phase corresponds to the $ensuremath{alpha}text{ensuremath{-}}{mathrm{LiAlH}}_{4}$--type structure. We have found a good agreement between the measured and calculated transition pressures. Additionally, we present the electronic structure of both the fcc and the high-pressure phases." @default.
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- W1641566978 date "2005-08-26" @default.
- W1641566978 modified "2023-10-17" @default.
- W1641566978 title "Pressure-induced structural phase transition in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mi>NaBH</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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- W1641566978 doi "https://doi.org/10.1103/physrevb.72.054125" @default.
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