Journal of Solid State Electrochemistry

, Volume 14, Issue 10, pp 1781–1786 | Cite as

Mobile ion transport pathways in (LiBr) x [(Li2O)0.6(P2O5)0.4](1−x) glasses

  • Tho Thieu Duc
  • Prasada Rao Rayavarapu
  • Stefan Adams
Original Paper
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Abstract

(LiBr) x [(Li2O)0.6(P2O5)0.4](1 − x) glasses with 0 ≤ x ≤ 0.2 are prepared by melt quenching. Glass transition temperature (T g), ionic conductivity (σ), and its activation energy (E a) are determined experimentally and correlated to molecular dynamics (MD) simulations with an optimized potential, fitted to match bond lengths, coordination numbers, and ionic conductivity. Based on equilibrated MD configurations, ion transport pathways are modelled in detail by the bond valence approach to clarify the influence of the halide dopant concentration on the glass structure and its consequence for Li ion mobility. Results of experimental and computational studies are compared with our previous report on the (LiCl) x [(Li2O)0.6(P2O5)0.4](1 − x) system. Both T g and σ values are higher for LiBr-doped glasses than for LiCl-doped glasses, but the effect of halide doping is unusually small.

Keywords

Molecular dynamics Lithium ion conduction Bond valence Ion transport in glasses 
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Notes

Acknowledgements

Financial support by A*Star (NSF/SERC Materials World Network 062 119 0009) is gratefully acknowledged.

Supplementary material

10008_2010_1005_MOESM1_ESM.doc (28 kb)
ESM 1 List of changes (DOC 27 kb)

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Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  • Tho Thieu Duc
    • 1
  • Prasada Rao Rayavarapu
    • 1
  • Stefan Adams
    • 1
  1. 1.Department of Materials Science and EngineeringNational University of SingaporeSingaporeSingapore

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