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.
The structure and dynamics of liquid lead silicate with a wide range of PbO ratio are done by molecular dynamics methods. The simulated result shows that the pair radial distribution functions (PRDFs) are in good agreement with the results of previous studies. Our calculated data indicates that the system exists regions of fast and slow atoms determined via the mean square displacement (MSD) in the same interval. The exhibition of dynamical heterogeneity (DH) is also found in this paper.
The structural properties of xAl2O3(1-x)SiO2 liquid systems have been investi-gated by molecular dynamics simulation in a wide range of compositions, x = 0.05–0.7 at 3000 K. The structure of liquid aluminosilicate system is clarified by analyzing the simplex and shell-core. The simulated results showed that the liquid consists of a large quantity of void-simplex, O-simplex, T-simplex, and SC-particle. Our simulation reveals that the densification of the liquid is due to the fact that the number of large simplexes and the radii of simplexes and SC-particles decrease. Besides, results also indicated that the distribution of cations in the liquid is not uniform.
In this work, we have investigated the liquid lithium silicate by the method of molecular dynamics simulation (MD) using the Born-Mayer pairwise potentials under compression. The simulations have been carried out by systems including various pressure values from 5 to 30 GPa. The microstructure of lithium silicate was clarified through the thorough analysis of short-range order (SRO) and intermediate range order (IRO). The short-range order was investigated through factors such as pair radial distribution functions (PRDFs), coordination distributions, angular distributions. The results show that the structure of the system has a transformation from low-coordination to high-coordination under the influence of compression. Besides, the analysis of intermediate range order shows that the structure network in model consists of SiOx and LiOx units connected to others via an Oxygen atom. In the case for the intermediate range order, the fraction of OTy bond calculated under compression shows that their bonding angle and bond length are very little dependent on the pressure changes. Furthermore, the dynamics of liquid lithium silicates calculated through the diffusion coefficients of the atoms shows that there is a dependence of atomic mobility on pressure. The obtained results of simulations are in good agreement with previous experimental and simulated data.
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