Molecular dynamics of shock-wave induced structural changes in silica glasses

We seek to model the shock wave induced structural changes in silicate glass at the atomic scale. We use both direct shock propagation with nonequilibrium molecular dynamics (NEMD) and bulk simulations in the Hugoniot ensemble to characterize the structure and topology of the shocked glass. Despite the lack of long-range interactions in our model, the close agreement between our structures and those obtained by experimental and simulation studies alike underlines the importance of the role played by first neighbor interactions on the structure of silicate glass. The results obtained from this study show that, in agreement with experimental work, the structure and topology of the shock-induced densified phase is unique in its structure as can be revealed by medium-range order measurements. The modifications include a reduction of the average tetrahedra size and an increase in the proportion of 3-4 and 8-10 membered Si-rings. Application of a Hugoniostat method based on constraint dynamics shows near-perfect agreement with the NEMD results. Besides validating the former method, this opens the prospect of studying shock-induced effects at a fraction of the cost required to run large scale shock simulations while using much more complicated potentials and setups.