Effect of Al and Si content on properties of Ti(1-x-y)AlxSiyN coating materials: First-principles calculation

This paper investigates the effect of Al and Si atomic doping on the Ti(1-x-y)AlxSiyN alloy using density functional theory (DFT). The results indicate that the phase structure stability of the alloy decreases with increasing Al and Si doping content. Particularly, excessive doping leads to the transformation of crystal structure from rocksalt to wurtzite structure with lower mechanical properties. The bulk modulus of the alloy decreases with the increase of doping content. Specifically, Al atom doping initially reduces and then increases the shear modulus and Young's modulus of Ti1-xAlxN, while Si atom doping causes the shear modulus and Young's modulus of Ti0.375-yAl0.625SiyN to increase first and then decrease. In terms of hardness, the hardness of Ti1-xAlxN increases with the increase of Al doping, but the toughness decreases. Si atom doping further enhances the alloy's hardness, reaching a maximum of 29.8 GPa, consistent with the trends observed in experimental results. Electronic structure analysis reveals that Al and Si doping induces orbital hybridization, enhancing the bonding ability and chemical bond strength between atoms. The results confirm that the ionic bond, metal bond and covalent bond in multi-component nitride jointly determine the mechanical properties of the alloy.