First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1-xAlxN1-y
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Electronic origin of the isostructural decomposition in cubic M 1 - x Al x N ( M = Ti , Cr , Sc , Hf ) : A first - principles study
We have used first-principles calculations to investigate the mixing enthalpies, lattice parameters and electronic density of states of the ternary nitride systems Ti1−xAlxN, Cr1−xAlxN, Sc1−xAlxN and Hf1−xAlxN in the cubic B1 structure where the transition metals and aluminium form a solid solution on the metal sublattice. We discuss the electronic origins of the possible isostructural decompos...
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تاریخ انتشار 2009