The microstructure of liquid Lead Silicate under PbO content

Abstract

Abstract The structural characteristics of liquid lead silicate xPbO(1-x)SiO2 are performed by means of molecular dynamics simulation at ambient pressure using the Born-Mayer pairwise potentials. The simulations have been performed on the systems which include different samples with a large range of PbO content ( 0.05 ⩽ x ⩽0.75). The short and intermediate range order in liquid xPbO(1-x)SiO2 have been analysed via pair radial distribution function (PRDFs), coordination distribution, angular distribution and bond length distribution. Calculations show that most of the basic structural units in liquid lead silicate network are SiO4, PbO2 and PbO3 at low ratio of PbO and SiO4, PbO3 and PbO4 at high ratio of PbO. The distribution of O-T-O bond angle and T-O bond length (T is Si or Pb) in SiO4, PbO4 and PbO5 basic structural units are slightly changed when PbO content increase. In intermediate range order, the topology structure of OTy linkages (y=2,3,4) is also investigated in detail.