| Abstract Scope |
Silicate glasses exhibit diverse properties. To understand, tailor, and enhance these properties, we need to decipher the "glass genome" - the relationship between fundamental structural features and macroscopic properties, much like how DNA determines individual traits. This requires precise knowledge of the atomic structure of silicate glasses. However, experiments typically provide indirect clues about this 3D structure (e.g., coordination numbers, pair distribution functions). While molecular dynamics (MD) simulations offer direct structural access, they have limitations (e.g., high cooling rates).
We introduce force-enhanced atomic refinement (FEAR) as a powerful modeling technique to reveal the 3D structure of glasses. FEAR generates glass structures with improved thermodynamic stability compared to MD and unmatched agreement with experimental data. Using FEAR, we can solve puzzles in glass science, such as how atomic structure governs glass response to temperature and pressure changes. |