Ab initio molecular dynamics simulation of a glass-electrolyte with high ionic conductivity and dielectric constantThursday (29.09.2016) 10:36 - 10:39 Part of:
Here we present an ab initio molecular dynamics calculation for a two Li3ClO based electrolytes, plain and doped with Ba. We have performed a long calculation up to relaxation of the electrolyte above the temperature of the glass transition. We have additionally performed experimental work for confirming the glass transition temperatures.
Based on the present results we propose an explanation for the nature of the very high dielectric constant and we show the hopping mechanism.