Effect of Cooling Rate on the Structural Properties of SiO 2 ─Al 2 O 3 ─Fe 2 O 3 ─MgO‐Based Coal Gangue Glasses

To promote the high‐value utilization of coal gangue in the preparation of high‐performance glass materials, this study employed molecular dynamics (MD) simulations to investigate the effects of cooling rate on the microstructure and macroscopic elastic modulus properties of SiO 2 ─Al 2 O 3 ─Fe 2 O 3 ─MgO coal gangue‐based glass. As the cooling rate increases, the local Si─O and Al─O structures tend toward relative stability, with coordination numbers approaching 4 and exhibiting a characteristic stepped plateau. Conversely, the Fe─O bond length fluctuates between 1.93 and 1.97 Å, while the O─Fe─O bond angle spans 90 to 140°, forming a broad multi‐peak structure. The Fe coordination number first decreases, then increases, with the [FeO n ] polyhedral structure transitioning toward disorder under cooling rate effects. Concurrently, bridging oxygen content, elastic modulus, and Mg 2+ diffusion energy barriers all exhibit downward trends, while non‐bridging oxygen content shows fluctuating increases. This indicates that high‐speed cooling increases defects and non‐bridging oxygen content within the glass network, leading to reduced network compactness and mechanical properties. The results indicate that a cooling rate of 5 K/ps ensures both network structural compactness and maintains excellent mechanical properties. This provides atomic‐scale theoretical support for optimizing the preparation process of high‐performance glass materials.