Studying the effect of temperature on the structure, structural and dynamic heterogeneity of liquid silica

Abstract

The authors performed a molecular dynamics simulation to survey the structural and dynamic transition in liquid silica. In detail, research results on the radial distribution function, the coordination number, the characteristics of the domain and average energy per atom showed that silica undergoes three different structural regions when the temperature increases from 2000 to 6000 K. The structural transition occurred most strongly at the temperature range of 4500-5000 K. Furthermore, the authors investigated the cluster function of sets of mobile, immobile and random atoms. The results confirmed that the higher the temperature, the more homogeneous the structure of liquid silica and the structural heterogeneity occurs at a temperature below 3500 K. Finally, the results indicated that O atoms are more mobile than Si atoms.