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 ternaryCr1-xAlxNalloys, connectingelectronic structures,
latticemismatch, andmixing 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.