Influence of Sc, Y, Ti, Zr, Hf, V, Nb, and Ta on Structural and Mechanical Properties of Cr-Al-N Coatings

Abstract

The demand for cutting tools drives the quest for advanced hard coatings, emphasizing hardness, thermal stability, toughness, tribological properties, wear, corrosion, and oxidation resistance. Chromium Nitride (CrN) is prized for its exceptional attributes, including hardness, wear and oxidation resistance, and chemical inertness, making it valuable for protective coatings. Additionally, its magnetic properties and electronic structures garner significant attention in materials science.This study aims to unravel the physics behind CrN-based materials, bridging theory with experiments to guide the design of new coating materials. Through first principles calculations within the alloy theory framework, we systematically explore alloying effects on chemical-related trends, including phase stability as well as structural and mechanical properties.Our findings highlight strong compositional dependencies in ternary Cr1-xAlxN alloys, connecting electronic structures, lattice mismatch, and mixing enthalpy to predict decomposition tendencies. Furthermore, we predict ductility trends in quaternary Cr1-x-yAlxTMyN solid solutions (partly based on our previous studies on ternary Cr1-yTMyN), emphasizing bonding character and electronic structure. Ultimately, these trends offer vital insights into experimental observations, aiding in the design of novel hard coatings.