Thermodynamic Modeling of Supercooled Liquids and Its Application to Homogeneous Nucleation in Alkali Disilicates

A method for constructing a CALPHAD (calculation of phase diagrams) database is presented, which can be used for the thermodynamic modeling of supercooled liquid (SCL) silicates. This database is used to derive the thermodynamic driving force of crystallization in the supercooled liquid region for three alkali disilicates as model systems. Together with molecular dynamics simulations of the crystal/SCL interface, the modeling and prediction of homogeneous nucleation rates in the framework of classical nucleation theory (CNT) is presented. It is shown that a remarkably close agreement between calculated and experimental data can be achieved for the nucleation of Li 2 Si 2 O 5 . This approach is therefore promising for developing accurate prediction models for nucleation phenomena in silicate systems.