Molecular Dynamics Study on the Formation of Ordered Arrangement of Ba-Ba Atomic Pairs in the SiO2-Al2O3-CaO-BaO Glass-Ceramic

Abstract

In this study, the barium–calcium aluminosilicate (BaO-CaO-Al2O3-SiO2) glass-ceramic system (BCAS) was modelled by using classical molecular dynamics (MD) simulation method based on Born–Mayer–Huggins (BMH) potential for interatomic interactions. The model system was heated to 5000 K and cooled to 300 K for obtaining a glassy structure. Then the temperature of the system was increased to 400 K, 500 K and 600 K temperatures for observing more ordered structure. For understanding of order formation, the structural development was analyzed by partial radial distribution function (PRDF). The results demonstrated that the PRDF peaks of Ba-Ba became sharper than other bond pairs with the increasing of annealing temperature. These sharp peaks at distant atomic distances represent the occurrence of ordered arrangement in Ba-Ba interactions.