Structure-Elasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations

E Ghardi and H Jabraoui and M Badawi and A Hasnaoui and S Ouaskit and Y Vaills, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9216-9223 (2020).

DOI: 10.1021/acs.jpcb.0c05555

Brillouin light scattering (BLS) spectroscopy and molecular dynamic (MD) simulations allowed the identification of a relationship between the elastic properties and the structure of K-containing glasses of formula (K2O)(x)-(SiO2)(1-x), having different K2O concentrations. Excellent agreement was observed between experimental data and simulations. The peculiar elastic properties observed for these potassium silicate glasses have been extensively discussed in terms of structural and energetic features of the materials. Elastic properties were shown to be strongly dependent on the asymmetry of potential energy in the K-BO interactions and the K-NBO interactions. A low K2O content (below 10-15% K2O) appeared to be in favor of K+-BO interactions and high asymmetry of potential energy, whereas a high K2O content (from 10 to 15% K2O) was in favor of K+-NBO interactions with lower asymmetry. Our results suggest a possible explanation to the observed anomalous dependence of elastic properties of potassium silicate glasses with K2O amount.

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