Interatomic Interaction at the Al–TiC Interface

The interaction of a titanium carbide nanoparticle with aluminum (100), (110), and (111) substrates is investigated within the density functional theory. The nanoparticle–substrate interaction energies are determined; the electron density distribution and the electron localization function between aluminum, titanium, and carbon atoms are analyzed. It has been established that the atoms in the upper layers of the aluminum (100) and (110) substrates are significantly displaced relative to their initial positions as a result of the interaction with the nanoparticle, whereas a minor displacement of atoms is typical for the (111) substrate. The interaction between aluminum and carbon atoms at the Al–TiC interface is due to the formation of covalent Al–C chemical bonds. The aluminum atoms forming carbide bonds do not form chemical bonds with titanium atoms. The aluminum atoms that are adjacent to the titanium atoms and are not involved in the formation of carbide bonds form metallic Al–Ti bonds.