Computational design of transition metal nitrides (Ti ₁₋ <i> _x </i> M <i> _x </i> )N (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for coatings

Abstract The development of coatings with high‐performance applications such as cutting tools and aerospace fields is essential because high temperatures during machining and processing shorten the lifespan of tools. We investigated the structural information and mechanical properties of (Ti 1‐ x M x )N (0.0625 ≤ x ≤ 0.125) (M = V, Cr, Zr, Nb, Mo, Hf, Ta, and W) using ab initio calculation. We provide specific guidance for enhancing the performance of TiN‐based coatings via ab initio calculation. Through this study, we suggest that (Ti 0.875 W 0.125 )N, which exhibits the highest hardness, is a suitable candidate for cutting tools and aerospace coating materials.