Raman spectra of simple sodo-silicate glasses from first principles

Dimitrios Kilymis (1) , Jean-Marc Delaye (2) , Simona Ispas (1)

1 L2C - Laboratoire Charles Coulomb
2 CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire)

Silicates possess a central role in glass technology due to their multiple applications ranging from optical devices to the immobilization of nuclear waste. In this context, an accurate theoretical modeling of their spectra can be proven to be invaluable in order to optimize their performance and tailor their fabrication method to match requirements for future applications. In this work, we present results on simulated Raman spectra of simple sodo-silicate glasses, which have been prepared by combining classical and Car-Parrinello Molecular Dynamics. We focus on the effect of local structural units, such as SiO4 tetrahedra and their interconnection, alongside the role of sodium atom content in order to assign the corresponding bands. The obtained information is then used in order to help interpret the experimental spectra obtained for more complex sodium-borosilicate glasses.

Domaines: Systèmes désordonnés et réseaux de neurones [cond-mat.dis-nn]; Science des matériaux [cond-mat.mtrl-sci]

Dimitrios Kilymis, Jean-Marc Delaye, Simona Ispas. Raman spectra of simple sodo-silicate glasses from first principles. Psi-k conference, Sep 2015, San Sebastian, Spain. ⟨hal-01939454⟩