Ab initio nonequilibrium molecular dynamics in the solid superionic conductor LiBH4.
The color-diffusion algorithm is applied to ab initio molecular dynamics simulation of hexagonal LiBH(4) to determine the lithium diffusion coefficient and diffusion mechanisms. Even in the best solid lithium ion conductors, the time scale of ion diffusion is too long to be readily accessible by ab...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2012
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