An ab initio study on atomic and electronic structures of two-dimensional Al3Ti at Al/TiB2 interface

作者：Men H^*

来源：Materials Research Express, 2016, 3(9): 096502.

DOI：10.1088/2053-1591/3/9/096502

• interface
• first-principle calculation
• electronic structures

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.

• 出版日期2016-9