First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1-xAlxN1-y

The effect of nitrogen substoichiometry on the isostructural phase stabilities of the cubic Ti1-xAlxN1-y system has been investigated using first-principles calculations. The preferred isostructural decomposition pattern in these metastable solid solutions was predicted from the total energy calculations on a dense concentration grid. Close to the stoichiometric Ti1-xAlxN1 limit, N vacancies increase the tendency for phase separation as N sticks to Al while the vacancies prefers Ti neighbors. For nitrogen depleated conditions, N sticks to Ti forming TiN delta (0