Open AccessThe microstructure of liquid Lead Silicate under PbO content
Author(s) -
Tran Thanh Dung,
Truong Đuc Quynh,
Nguyen Van Yen,
Mai Văn Dũng,
Nguyễn Mạnh Tuấn
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1706/1/012019
Subject(s) - silicate , materials science , microstructure , bond length , molecular geometry , coordination number , crystallography , molecule , chemistry , crystal structure , organic chemistry , composite material , ion
The structural characteristics of liquid lead silicate xPbO(1-x)SiO 2 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)SiO 2 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 SiO 4 , PbO 2 and PbO 3 at low ratio of PbO and SiO 4 , PbO 3 and PbO 4 at high ratio of PbO. The distribution of O-T-O bond angle and T-O bond length (T is Si or Pb) in SiO 4 , PbO 4 and PbO 5 basic structural units are slightly changed when PbO content increase. In intermediate range order, the topology structure of OT y linkages (y=2,3,4) is also investigated in detail.