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Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH 4

Aeberhard, Phillippe C; Williams, Stephen; Evans, Denis; Refson, Keith; David, William

Description

The color-diffusion algorithm is applied to ab initio molecular dynamics simulation of hexagonal LiBH4 to determine the lithium diffusion coefficient and diffusion mechanisms. Even in the best solid lithium ion conductors, the time scale of ion diffusion

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
URI: http://hdl.handle.net/1885/62644
Source: Physical Review Letters
DOI: 10.1103/PhysRevLett.108.095901

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