Molecular dynamics simulation of ternary glasses Li2O–P2O5–LiCl

Molecular dynamics simulation of binary glass 52Li2O–48P2O5 and ternary glasses 45Li2O–42P2O5–13LiCl and 39Li2O–36P2O5–25LiCl 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.