Understanding thermal expansion of pressurized silica glass using topological pruning of ring structures

We investigate the structural origin of the large thermal expansion coefficient of hot-compressed silica glass upon heating to a threshold temperature using molecular dynamics (MD) simulations. While the simulated thermal expansion at low temperature correlates well with the elongation of the average interatomic separation distance of the Si–O or Si–Si pair, the excess thermal expansion due to hot compression mainly results from change in medium range order, including a decrease in the population of large rings upon heating, without significant modification of the small ring population and without changing the short range ordering, such as the Si-O coordination number. The reduction in the characteristic ring size can be connected to the high thermal expansion through the topological pruning mechanism. Such large thermal expansion is suppressed when the silica glasses are held at their respective quench pressures. The suppression of this excess thermal expansion is consistent with the pressure stabilization of the large ring structures.