Abstract
The atomic and electronic structures of a two-dimentional (2D) Al3Ti layer at Al/TiB2 interface has been investigated using first-principle calculations. The result reveals the 2D-Al3Ti adopts the structure of bulk Al3Ti. There exists a strong Ti(3d)–Al(3p) hybridization between Ti and Al atoms of the 2D-Al3Ti, as well as between surface Ti atoms of TiB2 and Al atoms of 2D-Al3Ti. It leads to a stronger covalent Ti–Al bonding at the Al/2D–Al3Ti/TiB2 interface than at the Al/TiB2 interface, which is responsible for the stability of 2D-Al3Ti.
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