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Oral Poster

Ab initio molecular dynamics simulation of a glass-electrolyte with high ionic conductivity and dielectric constant

Thursday (29.09.2016)
10:36 - 10:39
Part of:
Session Chair

Session E04.1: Energy materials and advanced ceramics
Belongs to:
Symposium E04: Atomistic to Mesoscale Modelling and Characterization of Materials for Energy Applications

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.


Prof. Maria Helena Braga
The University of Texas at Austin
Additional Authors:
  • Prof. Dr. John B. Goodenough
    The University of Texas at Austin