Molecular dynamics simulation of ternary glasses Li2O-P2O5-LiCl

Molecular dynamics simulation of binary glass 52Li(2)O-48P(2)O(5) and ternary glasses 45Li(2)O-42P(2)O(5)- 13LiCl and 39Li(2)O36P(2)O(5)-25LiCl was undertaken to study the effects of the addition of LiCl to the binary phosphate glass. The results show that addition of LiCl in the glass creates more non-bridging oxygens and reduces P-O-P chain lengths and branches in these chains, leading to a weakening of the glass matrix and consequent lowering of T-g. Interchain linkages mediated by Li in the binary structure diminish, and consequently better channels are created for Li+ movement, enhancing the ionic conductivity a. Structure parameters also indicate the absence of LiCl clusters in the glass matrix. (C) 2004 Elsevier Ltd. All rights reserved.