Insight into the Grain Refining Mechanism of Al–Ti–C and the Interfacial Properties between the Inoculants and Aluminum

The grain refinement mechanism of Al–Ti–C grain refiners used in the casting procedure of aluminum has been studied by first‐principles calculation. Considering the controversy over Al 3 Ti, TiC, or Al 3 Ti–TiC as nucleation sites, the adsorption behavior of possible nucleation surfaces for Al atoms, including adsorption energies and adsorption sites, as well as the interfacial properties of Al/Al 3 Ti/TiC are calculated and compared. In the results, it is shown that the Al 3 Ti(112) surface has a stronger adsorption capacity for Al than TiC. By using the edge‐to‐edge matching crystallographic model and the calculation of the adsorption energy, it is found that the monolayer Al 3 Ti(112) can be stabilized on the TiC(100) surface, and the combination of TiC and monolayer Al 3 Ti can significantly improve the adsorption capacity of Al. Interfacial electronic structure analysis shows stronger chemical bonding between Al and Ti at the Al/Al 3 Ti/TiC interface compared to Al/Al 3 Ti, which explains that the monolayer Al 3 Ti covering the TiC surface has the strongest adsorption capacity for Al atoms. Therefore, it is speculated that TiC with a monolayer of Al 3 Ti covering the surface will serve as a potential nucleation site during grain refinement, which will provide a theoretical reference for future research work.