Insight into Elastic Properties of Binary Alkali Silicate Glasses; Prediction and Interpretation through Atomistic Simulation Techniques

Abstract

Molecular dynamics simulations and energy-minimization techniques have been applied for the first time to determine the whole set of elastic properties (Young's modulus, shear modulus, bulk modulus, and Poisson's ratio) of alkali silicate glasses with different ion modifiers (Li, Na, and K) in the range 0−30 mol % alkaline oxide. Excellent agreement has been found between the simulation results and the experimental data. The peculiar behavior of the Li-containing glasses with respect to the Na and K ones is extensively discussed in terms of the glass structural features. It is found that the elastic property variation as a function of alkali addition can be explained by three concurrent factors: (1) depolymerization of the silica network; (2) increasing the cohesion of the glass by the establishment of alkali−NBO bonds; and (3) decreasing the free volume with consequent increasing of the glass packing density.