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The Role of Defects in Li3ClO Solid Electrolyte: Calculations and Experiments

Published online by Cambridge University Press:  10 April 2013

M. Helena Braga ,
Verena Stockhausen ,
Joana C.E. Oliveira  and
Jorge A. Ferreira
M. Helena Braga
Affiliation:
Engineering Physics Department, FEUP, Porto University, R. Dr. Roberto Frias, s/n, 4200-465, Porto, Portugal CEMUC
Verena Stockhausen
Affiliation:
Engineering Physics Department, FEUP, Porto University, R. Dr. Roberto Frias, s/n, 4200-465, Porto, Portugal
Joana C.E. Oliveira
Affiliation:
Engineering Physics Department, FEUP, Porto University, R. Dr. Roberto Frias, s/n, 4200-465, Porto, Portugal CFP.
Jorge A. Ferreira
Affiliation:
Energy and Geology National Laboratory, LNEG, R. da Amieira, S. Mamede Infesta, Portugal.
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Abstract

We have analyzed the hopping movement of a new ionic solid electrolyte by calculating defect formation energies and activation barriers. The role of the lattice during diffusion was established. Thermodynamic properties were determined by means of first principles and phonon calculations at working temperatures. The new solid electrolyte, an antiperovskite, Li3-2xMxAO (in which M is a higher valent cation like Ca2+ or Mg2+ and A is a halide like Cl- or Br- or a mixture of halides), was studied either pure or doped. Moreover, we present experimental ionic conductivity data for these novel solid state ionic conductors for the doped and the pure solid electrolyte from room temperature and up to ∼253 °C. In this paper, we compare the ionic conductivity of the latter solid electrolyte with other fast ionic conductors.

Keywords

diffusionenergy storageionic conductor
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1526: Symposium TT – Defects and Microstructure Complexity in Materials , 2013 , mrsf12-1526-tt09-05
Copyright
Copyright © Materials Research Society 2013

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References

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