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The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in the cubic B1 structure has been investigated using first-principles calculations. Maximum mixing enthalpy due to large lattice mismatch in Cr1-xYxN solid solution shows a strong preference for phase separation, while Cr1-xTaxN exhibits a negative mixing enthalpy in the whole compositional range with respect to cubic B1 structured CrN and TaN, thus being unlikely to decompose spinodally. The near-to-zero mixing enthalpies of Cr1-xScxN and Cr1-xVxN are ascribed to the mutually counteracted electronic and lattice mismatch effects. Additions of small amounts of V, Nb, Ta, Mo or W into CrN coatings increase its ductility. [ABSTRACT FROM AUTHOR]

We combine the finite element (ABAQUS) and ab initio methods to study and predict the equilibrium critical thickness up to which the metastable cubic (c) AlN phase is energetically favoured to the stable wurtzite (w) variant in TiN/AlN and CrN/AlN bi-layer systems. The results show that the w-AlN phase is preferred for all thicknesses in the free-standing configuration (without a substrate) when grown on TiN, while 4 nm thick c-AlN is predicted for CrN bi-layer material systems. The substrate helps to stabilize c-AlN up to 15.8 nm, and for an incoherent interface between the substrate and the TiN or CrN interlayer, the stabilization mechanically supports the interlayer against relaxation. For a coherent interface to the substrate, a small lattice constant (as, e.g., in the case of Al substrate) helps to stabilize c-AlN, whereas a large lattice constant (as, e.g., in the case of MgO) promotes w-AlN. Finally, we predict that {1 1 1} orientated specimens allow for thicker c-AlN layers than those grown along the {1 0 0} direction. [ABSTRACT FROM AUTHOR]