Lithium ion transport pathways in xLiCl-(1 - x)(0.6Li2O-0.4P2O5) glasses

Abstract

xLiCl-(1 - x)(0.6Li2O-0.4P2O5) systems with x = 0.1, 0.15, 0.2, 0.25, have been prepared using melt quenching method and their ionic conductivity was characterized by impedance spectroscopy. Molecular dynamics (MD) simulations for the same systems have been performed with an optimized potential, fitted to match bond lengths, coordination numbers and ionic conductivity. Based on the equilibrated configurations of these MD simulations, 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. Features of the consequential ion transport pathway models (such as volume fraction and local dimensionality of the percolating pathway) are compared to pathway models for related glassy solid electrolytes based on reverse Monte Carlo modelling of diffraction data. © 2008 Elsevier B.V. All rights reserved.