Ion kinetic energy- and ion flux-dependent mechanical properties and thermal stability of (Ti,Al)N thin films

Ion-irradiation-induced changes in structure, elastic properties, and thermal stability of metastable c-(Ti,Al)N thin films synthesized by high-power pulsed magnetron sputtering (HPPMS) and cathodic arc deposition (CAD) are systematically investigated by experiments and density functional theory (DFT) simulations. While films deposited by HPPMS show a random orientation at ion kinetic energies (Ek)>105 eV, an evolution towards (111) orientation is observed in CAD films for Ek>144 eV. The measured ion energy flux at the growing film surface is 3.3 times larger for CAD compared to HPPMS. Hence, it is inferred that formation of the strong (111) texture in CAD films is caused by the ion flux-and ion energy-induced strain energy minimization in defective c-(Ti,Al)N. The ion energy-dependent elastic modulus can be rationalized by considering the ion energy-and orientation -dependent formation of point defects from DFT predictions: The balancing effects of bombardment-induced Frenkel defects formation and the concurrent evolution of compressive intrinsic stress result in the apparent independence of the elastic modulus from Ek for HPPMS films without preferential orientation. However, an ion energy-dependent elastic modulus reduction of similar to 18% for the CAD films can be understood by considering the 34% higher Frenkel pair concentration formed at Ek=182 eV upon irradiation of the experimentally observed (111)-oriented (Ti,Al)N in comparison to the (200)-configuration at similar Ek. Moreover, the effect of Frenkel pair concentration on the thermal stability of metastable c-(Ti,Al)N is investigated by differential scanning calorimetry: Ion-irradiation-induced increase in Frenkel pairs concentration retards the wurtzite formation temperature by up to 206 degrees C.