Abstract
Titanium aluminium nitrides, Ti1-xAlxN, can be prepared as films by various sputtering methods. They form metastable phases in which the titanium and aluminium atoms are randomlydistributed over the metal sublattice. In the present work two ordered model structures, Ti3AlN4 and TiAlN2, have been chosen, for which LAPW band-structure calculations have been performed. The calculated densities of states (DOS) and the local partial DOS for both model structures are compared with the corresponding values for TiN. Characteristic changes in the DOS of the “p band” are observed which are caused by the nitrogenp orbitals that point towards the aluminium spheres. The bonding situation is investigated on the basis of electron density and difference electron density plots. The substitution of titanium atoms by aluminium atoms leads to stronger covalent Ti−Ti and N−Ti bonds and to additional ionic bonding contributions by the aluminium atoms whose ionicity increases from Ti0.50Al0.50N to Ti0.75Al0.25N.
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