Synthesis, Characterization, and Molecular Dynamics Simulation Of Na₂O−CaO−SiO₂−ZnO Glasses

Abstract

The glass of composition Na2O·CaO·2SiO2 was modified upon addition of ZnO to obtain the series of glasses Na2O·CaO·2SiO2·xZnO (x = 0.17, 0.34, 0.68), where x = 0.68 is the experimentally determined maximum zinc content that does not produce phase separation. The glasses were investigated by means of density and thermal measurements (glass-transition and crystallization temperatures); moreover, the phases separated upon crystallization were identified. The results of molecular dynamics (MD) simulations combined with the analysis of the crystal structure of the main phases separated (Na2Ca(SiO3)2 and Na2ZnSiO4) provided insights into the structural role of zinc and its effect on the short- and medium-range order of the glass structures.