Evidence of percolation transitions in silica glass under pressure
Abstract
In order to explore the structural mechanisms responsible for the plastic behavior and
polyamorphism in silica glasses v-SiO2, we have performed Molecular Dynamics (MD)
simulations using different approaches. Recently, a Density Functional Tight-Binding
(DFTB) (1) study has shown that the structural changes from low- to high-density
amorphous structures in v-SiO2 occur through a sequence of percolation transitions (2).
These transitions also explain some of the mechanical properties of v-SiO2.
To gain a deeper insight into the properties of the clusters and percolations networks, we
have performed classical MD simulations using a reliable pair potential (3). Due to its low
computational load, this method has allowed us to significantly increase the size of the
simulated system and have access to large length scales, from 2.5 to 12.0 nm. Similar
percolation transitions have been identified also for these new models. Generating several
orders of magnitude of cluster sizes allows the extraction of scaling laws associated with
each property of the clusters such as mass, correlation length, order parameter etc... The
scaling of such properties is correlated to the critical exponents or the fractal dimensionality
of the clusters. The collection of these quantities related to the transitions for the different
connectivities SiO4-SiO4, SiO5-SiO5, SiO6-SiO6 and SiO6-stishovite, leads to the
characterization of the percolation model, providing compelling evidence for amorphous-
amorphous “phase” transitions in compressed silica glasses.