Molecular simulation of the structure and mechanical properties of Al(Fe)–ettringite

Ferroaluminate cement is widely used in marine engineering applications owing to the remarkable durability and strength of its main hydrate, Al(Fe)–ettringite. The structure and performance of Al(Fe)–ettringite still require extensive exploration. An Al(Fe)–ettringite molecular model containing different Fe contents (0%, 25%, 50%, and 75%) was developed via Materials Studio. Radial distribution functions, time-correlated functions, and mean square displacement were used to analyze the structure of Al(Fe)–ettringite, after which Al(Fe)– ettringite was prepared using a coprecipitation method. The hydration of Al(Fe)–ye'elimite, the nanoindentation testing, and compressive strength of four ettringite types were assessed to facilitate a comparison with the simulation results. Increasing the Fe content resulted in increased lattice size and density. Fe atoms mainly reacted with Ohs atoms to form Fe–Ohs bonds, resulting in an increased Fe–Ohs bond length, with the Fe atom density resulting in volume expansion and increased density in Al(Fe)–ettringite. At 25% Fe content, the number of Hw–Ow hydrogen bonds in Al(Fe)–ettringite was 1166.14, the MSD value was 1.53 Å2, and the water molecules diffused the fastest. The improved macromechanical properties obtained by adding Fe atoms demonstrate that Fe atom substitution can enhance the ettringite structure. The experimental results validated the simulation results.