Molecular dynamics simulation of ternary glasses Li<inf>2</inf>O-P <inf>2</inf>O<inf>5</inf>-LiCl

Molecular dynamics simulation of binary glass 52Li2O-48P 2O5 and ternary glasses 45Li2O-42P 2O5-13LiCl and 39Li2O-36P2O 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 Tg. Interchain linkages mediated by Li in the binary structure diminish, and consequently better channels are created for Li+ movement, enhancing the ionic conductivity σ. Structure parameters also indicate the absence of LiCl clusters in the glass matrix. © 2004 Published by Elsevier Ltd.