Experimental and computational studies on structural transitions in the LiBH4 -LiI pseudobinary system

H. Oguchi, M. Matsuo, J. S. Hummelshøj, T. Vegge, J. K. Nørskov, T. Sato, Y. Miura, H. Takamura, H. Maekawa, S. Orimo

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Abstract

Structural transition properties of the LiBH4 +xLiI (x=0-1.00) pseudobinary system were examined by powder x-ray diffraction and differential scanning calorimetry combined with periodic density functional theory calculations. We experimentally and computationally confirmed the stabilization of the high-temperature [hexagonal, lithium super(fast-)ionic conduction] phase of LiBH4 with x=0.33 and 1.00, and the results also imply the existence of intermediate phases with x=0.07-0.20. The studies are of importance for further development of LiBH4 and the derived hydrides as solid-state electrolytes.

Original languageEnglish
Article number141912
JournalApplied Physics Letters
Volume94
Issue number14
DOIs
Publication statusPublished - 2009
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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    Oguchi, H., Matsuo, M., Hummelshøj, J. S., Vegge, T., Nørskov, J. K., Sato, T., Miura, Y., Takamura, H., Maekawa, H., & Orimo, S. (2009). Experimental and computational studies on structural transitions in the LiBH4 -LiI pseudobinary system. Applied Physics Letters, 94(14), [141912]. https://doi.org/10.1063/1.3117227