This study investigates the structure of the Al(111)/Ti3AlC2(0001) interface and elucidates the mechanism of heterogeneous nucleation of Ti3AlC2 particles within aluminum-based composite materials. A comprehensive examination of adhesion work, interfacial energy, and electronic structure is conducted for pristine and doped Al(111)/Ti3AlC2(0001) interfaces. The findings reveal that the C(TiC)-terminated hexagonal close-packed (HCP) stacking configuration at the Al(111)/Ti3AlC2(0001) interface exhibits the highest adhesion work and the lowest interfacial energy. This is attributed to the prominent covalent bonding between Al-3p and C-2p orbitals, indicating robust interfacial bonding strength and stability. Consequently, the results substantiate the potential of Ti3AlC2 particles as suitable substrates for heterogeneous nucleation of α-Al grains, effectively enhancing the strength and ductility of aluminum-based composites. Notably, doping the interface layer with specific elements significantly influences the adhesion work and interfacial energy. Introducing Ti and Mn at the interface substantially enhances adhesion work and concurrently reduces the interfacial energy of the C(TiC)-terminated HCP stacking Al(111)/Ti3AlC2(0001) interface, actively promoting nucleation of the aluminum matrix. However, incorporating Mg, Cu, and Zn at the interface decreases the adhesion work, unfavorable for the nucleation of Ti3AlC2 on the aluminum matrix. The binding energy at the doped Al(111)/Ti3AlC2(0001) interface follows the hierarchy: Mn > Ti > Mg > Cu > Zn. These findings provide valuable insights into the distinctive characteristics of Al(111)/Ti3AlC2(0001) interfaces and the underlying nucleation processes, holding substantial promise for the development of advanced aluminum-based composites.
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