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 <delta < 1) while Al tends to form nitrogen-free fcc-Al or Al-Ti alloys. (C) 2008 American Institute of Physics.


Published in:
Applied Physics Letters, 92, -
Year:
2008
Keywords:
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 Record created 2010-11-30, last modified 2018-09-25


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