Abstract:
Silica based glasses are being utilized ubiquitously in different disciplines of everyday
life. Addition of modifiers in silica based glasses varies their physical and chemical
properties. In this dissertation the preparation of silica based ternary glasses SiO2-
CaO-ZrO2 using molecular dynamic simulation has been done. The structures of
different silica based glasses with compositions 70SiO2-(30-x)CaO-xZrO2
(x=0,5,10,15,20,25,30) were generated using MD simulations following melt quench
method. Pedone‟s potential is used to meet the requirement of molecular dynamics
simulations. The radial distribution function analysis suggests that the clustering of
the silica tetrahedral glass network increases with the concentration of calcium. The
different concentrations of CaO and ZrO2 noticeably change the glass transition
temperature of different compositions of glasses. The structural analysis of our ternary
glasses equips us with the information of oxygen-silicon coordination number and the
Q
n
species found in the prepared glasses. The appearance of different ratios of Qn
species in our glasses is because of the changing concentration of CaO and ZrO2 in
the composition.
