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Structure and Ion Transport Pathways in 0.45Li2O-(0.55-x)P2O5-xB2O3 Glasses

Published online by Cambridge University Press:  01 February 2011

Tho Duc Thieu ,
R. Prasada Rao  and
Stefan Adams
Tho Duc Thieu
Affiliation:
g0600267@nus.edu.sgthieugia13@yahoo.com, National University of Singapore, Materials Science and Engineering, Singapore, Singapore
R. Prasada Rao
Affiliation:
mserpr@nus.edu.sg, National University of Singapore, Materials Science and Engineering, Singapore, Singapore
Stefan Adams
Affiliation:
mseasn@nus.edu.sg, National University of Singapore, Materials Science and Engineering, Singapore, Singapore
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Abstract

Lithium borophosphate glasses 0.45Li2O-(0.55-x)P2O5-xB2O3 (where 0 ≤ x ≤ 0.40) were investigated focusing on the influence of cation mobility changes due to mixed glass former effect. It was found that glass transition temperature (Tg) increases and molar volume decreases with B2O3 addition. X-ray photoelectron spectroscopy (XPS) spectra showed that besides P-O-P, B-O-B and P=O, P-O-, B-O- bond peaks, an intermediate O1s peak due to P-O-B bonds emerges in glasses with B2O3 contents x ≥ 0.15. 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 (σdc). Structural effects on ion transport as the origin of the mixed glass former effect can be quantified by applying the bond valence analysis (BV) approach to the equilibrated MD trajectories.

Keywords

x-ray photoelectron spectroscopy (XPS)simulationionic conductor
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1266: Symposium CC – Solid-State Batteries , 2010 , 1266-CC06-03
Copyright
Copyright © Materials Research Society 2010

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