Molecular view of the interfacial adhesion in aluminum‐silicon carbide metal‐matrix composites

摘要

The binding energies, electron charge transfer,bond lengths, and core level shifts of Al‐Al, Al‐Si, Al‐C, and Si‐C dimers have been calculated self‐consistently using the linear combination of atomic orbitals‐molecular orbital theory. The exchange interactions are treated using the unrestricted Hartree–Fock theory and correlation corrections are included through the Möller–Plesset perturbation scheme up to fourth order. The results are used to understand the nature and strength of bonding at the interface of Al and SiC crystals. The strong bonding of Al‐C dimers compared to Al‐Al and Al‐Si is shown to be responsible for the aluminumcarbide formation at the interface. The charge transfer between the constituent atoms in the dimer and the accompanying core level shifts are also shown to be characteristic of what has been observed at the Al/SiC interface.