Local density functional calculations of the electronic structures ofTi2AlC and Ti3AlC
Abstract
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.
- This article is part of the themed collection: Molecular Assemblies and Nanochemistry
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