ZrN doped with 3d transition metals: a computational investigation of main physical properties for high-temperature structural applications

Abstract

In the present study, ab initio density functional theory calculations were used to assess the effect of first-row transition metals (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) on the stability of Zr0.5N0.5 nitrides. Specifically, the structural, mechanical, and electronic properties were studied to evaluate their applicability in high-temperature structural applications such as coating. The heat of formation for all X-doped Zr0.5N0.5 ternaries were found to be lower than that of the undoped Zr0.5N0.5. Specifically, Mn-doped Zr0.5N0.5 was observed to be the most thermodynamically stable structure, due to its lowest heat of formation. The density of states for both the undoped and doped Zr0.5N0.5 nitrides indicated full metallic behavior and observed that doping with 3d-transition metals reduce the density of states at the Fermi energy, thereby enhancing the electronic stability. Furthermore, mechanical stability was observed in these nitrides with increased melting temperatures expect for Zr0.5N0.5 doped Ti. Since Zr0.5N0.5 doped with X is thermodynamically, electronically, and mechanically stable, they are deemed suitable for high-temperature structural applications especially Zr0.5N0.5 doped Mn.