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- W2315860277 abstract "High-pressure phase transformations in LiBH${}_{4}$ were theoretically investigated using first-principles density functional methods. A series of pressure-induced structural transformations are predicted in LiBH${}_{4}$, as Pnma (phase II) ensuremath{rightarrow} $I$4${}_{1}$/acd (phase III) ensuremath{rightarrow} NaCl type (phase V) ensuremath{rightarrow} NiAs type (phase VI) ensuremath{rightarrow} polymeric forms. The calculated pressures for the II ensuremath{rightarrow} III transition and the III ensuremath{rightarrow} V transition are 0.9 and 27 GPa, respectively, and both agree very well with recent experimental observations. A B1-B8 transformation becomes more favored at higher pressure, and this results in a distorted NiAs structure of LiBH${}_{4}$. Denoted as phase VI, the distorted NiAs structure is the lowest enthalpy phase of LiBH${}_{4}$ above 60 GPa and confirmed to be dynamically stable by phonon calculations. The ionic character and band gap of the phase VI decreases with increasing pressure. At still higher pressures, the extended structures formed by polymeric BH${}_{4}$ layers intercalated by Li${}^{ensuremath{delta}+}$ cations may exist, and these represent the metallic forms of LiBH${}_{4}$." @default.
- W2315860277 created "2016-06-24" @default.
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- W2315860277 date "2012-08-15" @default.
- W2315860277 modified "2023-09-26" @default.
- W2315860277 title "High-pressure phases of lithium borohydride LiBH4: A first-principles study" @default.
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- W2315860277 doi "https://doi.org/10.1103/physrevb.86.064107" @default.
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