High Li+ conductivity in the high-temperature (hexagonal) phase of LiBH4 is revealed through a first-principles molecular dynamics simulation of 1200 atoms using periodic boundary conditions. The high ionic conductivity originates from the generation of a Li+ metastable state located at an interstitial site surrounded by three Li+ ions and three BH4- ions in the a-b plane. A defect is created by Li+ ions hopping from their original sites to this interstitial site. The defect then diffuses through a path connecting the nearby Li sites separated in the a and c directions. Coupling of these movements is observed. The double splitting of the Li occupation in the original Li site plays an important role in the creation of the metastable state and migration through the connection path. The activation energy and diffusion coefficient are estimated, and are within one order of magnitude of experimentally retrieved values.

Original languageEnglish
Article number144301
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number14
Publication statusPublished - 2011 Apr 6


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