Experimental and computational studies on structural transitions in the LiBH4-LiI pseudobinary system
Experimental and computational studies on structural transitions in the LiBH4-LiI pseudobinary system
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DOI：
10.1063/1.3117227
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发表时间：
2009-04-06
影响因子：
4
通讯作者：
Orimo, S.
中科院分区：
文献类型：
--
作者：
Oguchi, H.;Matsuo, M.;Orimo, S.
采用粉末X射线衍射和差示扫描量热法结合周期密度泛函理论计算研究了LiBH 4 +xLiI（x=0-1.00）赝二元体系的结构转变性质.我们通过实验和计算证实了LiBH 4的高温[六方，锂超（快）离子导电]相的稳定性，x=0.33和1.00，结果还意味着存在x=0.07-0.20的中间相。这些研究对进一步开发LiBH_4及其衍生物作为固体电解质具有重要意义。
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.