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

doi:10.1063/1.3117227

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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78 Citations (Scopus)

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 language	English
Article number	141912
Journal	Applied Physics Letters
Volume	94
Issue number	14
DOIs	https://doi.org/10.1063/1.3117227
Publication status	Published - 2009
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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@article{baf1a5b817374773a4b64751c930f879,

title = "Experimental and computational studies on structural transitions in the LiBH4 -LiI pseudobinary system",

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.",

author = "H. Oguchi and M. Matsuo and Hummelsh{\o}j, {J. S.} and T. Vegge and N{\o}rskov, {J. K.} and T. Sato and Y. Miura and H. Takamura and H. Maekawa and S. Orimo",

note = "Funding Information: We are grateful to Professor Hiroki Kuwano for valuable discussion. This work was partially supported by KAKENHI the Creative Scientific Research Program (Grant No. 18GS0203: Study of nanoenergy system creation), the Global-COE Program “Materials Integration (Tohoku University),” the Integrated Project of ICC-IMR, European Commission DG Research (Grant No. SES6-2006-51827/NESSHy), and Danish Center for Scientific Computing (DCSC) the Lundbeck Foundation.",

year = "2009",

doi = "10.1063/1.3117227",

language = "English",

volume = "94",

journal = "Applied Physics Letters",

issn = "0003-6951",

publisher = "American Institute of Physics Publising LLC",

number = "14",

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TY - JOUR

T1 - Experimental and computational studies on structural transitions in the LiBH4 -LiI pseudobinary system

AU - Oguchi, H.

AU - Matsuo, M.

AU - Hummelshøj, J. S.

AU - Vegge, T.

AU - Nørskov, J. K.

AU - Sato, T.

AU - Miura, Y.

AU - Takamura, H.

AU - Maekawa, H.

AU - Orimo, S.

N1 - Funding Information: We are grateful to Professor Hiroki Kuwano for valuable discussion. This work was partially supported by KAKENHI the Creative Scientific Research Program (Grant No. 18GS0203: Study of nanoenergy system creation), the Global-COE Program “Materials Integration (Tohoku University),” the Integrated Project of ICC-IMR, European Commission DG Research (Grant No. SES6-2006-51827/NESSHy), and Danish Center for Scientific Computing (DCSC) the Lundbeck Foundation.

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

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U2 - 10.1063/1.3117227

DO - 10.1063/1.3117227

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VL - 94

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 14

M1 - 141912

ER -

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

Abstract

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