Effects of atomic ordering on the elastic properties of TiN- and VN-based ternary alloys

•Density functional theory is used to probe the effects of order on toughness.•Systems studied: TiMoN, TiWN, VMoN and VWN.•The degree of order induces substantial variations in elastic properties.•Ductility is primarily determined by the valence electron concentration.

Improved toughness is one of the central goals in the development of wear-resistant coatings. Previous studies of toughness in transition metal nitride alloys have addressed the effects of chemical composition in these compounds. Herein, we use density functional theory to study the effects of various metal sublattice configurations, ranging from fully ordered to fully disordered, on the mechanical properties of VM2N and TiM2N (M2 = W, Mo) ternary alloys. Results show that all alloys display high incompressibility, indicating strong Me–N bonds. Disordered atomic arrangements yield lower values of bulk moduli and C11 elastic constants, as well as higher values of C44 elastic constants, compared to ordered structures. We attribute the low C44 values of ordered structures to the formation of fully-bonding states perpendicular to the applied stress. We find that the ductility of these compounds is primarily an effect of the increased valence electron concentration induced upon alloying.