Photoelasticity of sodium silicate glass from first principles

Mechanical response of sodium silicate glass

We propose a new method using coarse-graining and molecular dynamics to calculate structural and mechanical properties for sodium silicate glasses at different scales. Using this method we were able to describe the mechanical behavior of the material, this way a new constitutive model was developed which could be used in continuum calculations.

Channel diffusion of sodium in a silicate glass

We use classical molecular dynamics simulations to study the dynamics of sodium atoms in amorphous Na2O-4SiO2. We find that the sodium trajectories form a well connected network of pockets and channels. Inside these channels the motion of the atoms is not cooperative but rather given by independent thermally activated hops of individual atoms between the pockets. By determining the probability ...

Multinuclear NMR of CaSiO(3) glass: simulation from first-principles.

An integrated computational method which couples classical molecular dynamics simulations with density functional theory calculations is used to simulate the solid-state NMR spectra of amorphous CaSiO(3). Two CaSiO(3) glass models are obtained by shell-model molecular dynamics simulations, successively relaxed at the GGA-PBE level of theory. The calculation of the NMR parameters (chemical shiel...

Effect of sodium incorporation into CuInSe2 from first principles

The presence of small amounts of sodium has been shown to improve the electronic performance of Cu(In,Ga)Se-2 (CIGS) solar cells, but the origins of this effect have not yet been fully resolved. In this work, we have addressed the questions involving the role of sodium in CuInSe2 (CIS) using densityfunctional-theory-based calculations. We find no direct way how the creation of Na-related point ...

Auger recombination in sodium-iodide scintillators from first principles