期刊
APPLIED PHYSICS LETTERS
卷 95, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3264953
关键词
ab initio calculations; boron compounds; librational states; lithium compounds; molecular dynamics method; superionic conductivity
资金
- KAKENHI [21246100]
- Grants-in-Aid for Scientific Research [21246100] Funding Source: KAKEN
A theoretical study has been performed to explain problems in the structural analysis of LiBH4 and its recently discovered superionic conductance. First-principles molecular dynamics simulations for the high temperature (hexagonal) phase show doubly split and diffuse occupation in the c-direction at Li and B sites, respectively. Li hopping within the split sites and libration of H atoms are also found. These dynamics are supported by the Rietveld analysis showing atomic displacement ellipsoids for Li and B atoms.
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