Abstract
Predicting the atomic-scale structure of multicomponent glasses from their composition and thermal history would greatly accelerate the discovery of new engineering and functional glasses. A statistical mechanics-based approach has recently been applied to predict the composition-structure evolution in binary oxide glasses by determining the relative entropic and enthalpic contributions to the bonding preferences. In this work, we first establish the network modifier-former interaction parameters in sodium silicate and sodium borate glasses to predict the structural evolution in sodium borosilicate glasses. Due to the significant fluctuations in the experimentally determined structural speciation in borosilicate glasses, we perform classical molecular dynamics (MD) simulations to establish and validate our structural model. We also show that the statistical mechanical model naturally accounts for the difference in structural speciation from MD simulations and NMR experiments, which in turn arises from the difference in cooling rate and thus thermal history of the glasses. Finally, we demonstrate the predictive capability of the model by accurately accounting for the structural evolution in potassium borosilicate glasses without using any adjustable model parameters. This is possible because all the interaction parameters are already established in the potassium silicate, potassium borate, and sodium borosilicate glasses, respectively.
Highlights
A multitude of applications of oxide glasses exist, including in the fields of construction materials (Almutawa et al, 2013), electronic substrates (Rahman and Padavettan, 2012), medical technology (Day et al, 2011), etc
We have shown that a structure model based on the Boltzmann distribution can be used to predict the structure of ternary borosilicate glasses by transferring model parameters from simpler glasses with some of the same components
We started by using experimental structure data for sodium silicate and sodium borate glasses to determine the relative enthalpy values for sodium to interact with each structural group within the network
Summary
A multitude of applications of oxide glasses exist, including in the fields of construction materials (Almutawa et al, 2013), electronic substrates (Rahman and Padavettan, 2012), medical technology (Day et al, 2011), etc. Oxide glasses are composed of network formers (such as Si, B, or P), which form the structural backbone and are linked together through bridging oxygen (BO). Such short range order (SRO) rearrangements have been intensively investigated using various analytical tools, including solid state nuclear magnetic resonance (NMR) spectroscopy (Youngman, 2018), neutron diffraction (Fischer et al, 2006), and Raman spectroscopy (Neuville et al, 2014). Predicting the structural descriptors (such as average coordination number of network formers) in multicomponent glasses is often impossible with the current models available. We attempt to transfer the enthalpy barriers established for binary alkali borate and alkali silicate glasses to predict the structural evolution in ternary alkali borosilicate glasses
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