Based on density-functional perturbation theory we have computed the photoelastic tensor of a model of sodium silicate glass of composition (Na2O)(0.25)(SiO2)(0.75) (NS3). The model (containing 84 atoms) is obtained by quenching from the melt in combined classical and Car-Parrinello molecular dynamics simulations. The calculated photoelastic coefficients are in good agreement with experimental data. In particular, the calculation reproduces quantitatively the decrease of the photoelastic response induced by the insertion of Na, as measured experimentally. The extension to NS3 of a phenomenological model developed in a previous work for pure a-SiO2 indicates that the modulation upon strain of other structural parameters besides the Si-O-Si angles must be invoked to explain the change in the photoelastic response induced by Na.

Donadio, D., Bernasconi, M., Tassone, F. (2004). Photoelasticity of sodium silicate glass from first principles. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 70(21), 1-9 [10.1103/PhysRevB.70.214205].

Photoelasticity of sodium silicate glass from first principles

BERNASCONI, MARCO;
2004

Abstract

Based on density-functional perturbation theory we have computed the photoelastic tensor of a model of sodium silicate glass of composition (Na2O)(0.25)(SiO2)(0.75) (NS3). The model (containing 84 atoms) is obtained by quenching from the melt in combined classical and Car-Parrinello molecular dynamics simulations. The calculated photoelastic coefficients are in good agreement with experimental data. In particular, the calculation reproduces quantitatively the decrease of the photoelastic response induced by the insertion of Na, as measured experimentally. The extension to NS3 of a phenomenological model developed in a previous work for pure a-SiO2 indicates that the modulation upon strain of other structural parameters besides the Si-O-Si angles must be invoked to explain the change in the photoelastic response induced by Na.
Articolo in rivista - Articolo scientifico
Simulazioni ab-initio, vetri, fotonica
English
dic-2004
70
21
1
9
214205
none
Donadio, D., Bernasconi, M., Tassone, F. (2004). Photoelasticity of sodium silicate glass from first principles. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 70(21), 1-9 [10.1103/PhysRevB.70.214205].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/6152
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