Local density functional calculations of the electronic structures ofTi2AlC and Ti3AlC

Local density functional calculations are used to address the electronic structures and the properties of chemical bonding of two definite phases formed within the ternary system Ti, Al and C: Ti 2 AlC and Ti 3 AlC. From the analyses of the density of states and of the crystal orbital overlap populations of the respective phases within the ASW method the role of C is assessed. Moreover, the bonding within TiC is discussed concomitantly. These calculations are of interest in the composite field to understand the mechanisms of formation of new compounds at the matrix/reinforcement interface.