Modelling silica bilayers based on experimental data

Abstract

In order to investigate the behavior of 2D silica glass subjected to mechanical loading, we develop an algorithm for the realization of 2D newtork glasses consisting of corner-sharing SiO3 triangles that build rings of different shapes and sizes. Our algorithm extends the network ring by ring in circular manner around the existing configuration. A random engine generates the size of each new ring driven by experimentally evaluated ring statistics that depend on the current number of neighboring rings taken from real 2D silica layers. The method produces continuous random network models with ring size distribution observed in real 2D silica layers and provides the basis for the mechanical investigation of network glasses.

Numerical investigation of the Poisson's ratio of an amorphous bilayer 2D network material

“…Regarding amorphous 2D silica, the ring sizes differ between n min = 4 and n max = 10, forming a continuous random network (CRN). A simple method to geometrically construct such CRN sheets without periodic boundary conditions can be found in [3]. An adopted Monte Carlo bond-switching algorithm has been introduced [4] to numerically construct CRN-samples with periodic boundary conditions.…”