| Abstract Scope |
Despite the archetypical nature of glassy silica, its medium-range order structure (e.g., ring size distribution) remains only partially understood. Although MD simulations can offer a direct access to the glass structure, they are limited to high cooling rates—which is a key limitation since the medium-range order can be strongly influenced by the cooling rate. As an alternative route, reverse Monte Carlo simulations can be used to “invert” experimental data into 3D structures, but can yield fairly unrealistic structures that are thermodynamically unstable. Here, to overcome these limitations, we adopt force-enhanced atomic refinement—which simultaneously leverages the knowledge of experimental data and interatomic potential. We demonstrate that this method yields a silica structure that simultaneously exhibits higher thermodynamic stability and enhanced agreement with diffraction data as compared to those produced by MD and reverse Monte Carlo. |