The molecular dynamics study of lithium ion conduction in phosphate glasses and the role of non-bridging oxygen

Karthikeyan, A and Vinatier, P and Levasseur, A and Rao, KJ (1999) The molecular dynamics study of lithium ion conduction in phosphate glasses and the role of non-bridging oxygen. In: Journal of Physical Chemistry B, The, 103 (30). pp. 6185-6192.

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Abstract

Molecular dynamics (MD) simulation of lithium phosphate (Li2O-P2O5) glasses with varying Li2O content has been carried out. Two different P-O distances corresponding to phosphorus coordination with bridging oxygen (BO) and non-bridging oxygen (NBO) were identified in the simulated glasses. NBO-BO interconversion or bond switching was noted, which results in a dynamic equilibration of the tetrahedral phosphate units (P-n, n = 1,3 indicates the number of bridging oxygen atoms in the coordination of phosphorus). The NBO-BO bond switching is mildly activated with an effective activation barrier of 0.03-0.05 eV. Lithium ion jumps do not appear to be strongly coupled to bond switching. But the number of Li+ ions coordinated to an optimum number of NBOs and the number of Li+ ions jumping out of their sites appear to be correlated. Detailed analysis was made of the dynamics of P-n species and new insights have been obtained regarding ion migration in network-modified phosphate glasses.

Item Type:	Journal Article
Publication:	Journal of Physical Chemistry B, The
Publisher:	American Chemical Society
Additional Information:	Copyright of this article belongs to American Chemical Society.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	02 Jul 2011 05:04
Last Modified:	02 Jul 2011 05:04
URI:	http://eprints.iisc.ac.in/id/eprint/38855

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