A computational method to evaluate fracture toughness of prospective erosion-resistant coatings using a combination of first-principles density functional theory (DFT) calculations and fracture mechanics is proposed. Elastic coefficients , , and , the ideal work of adhesion , bulk modulus , shear modulus , and Young’s modulus of transition metal nitrides with a cubic structure such as TiN, CrN, ZrN, VN, and HfN are calculated. Both the ratio and Cauchy pressure indicate brittle behavior for TiN, ZrN, and HfN and more metallic behavior for CrN and VN. The fracture toughness and interfacial fracture toughness for bilayer combinations of these five nitrides is calculated along the  and  directions. The largest value is obtained for HfN in (100) orientation and for TiN in (110) orientation. The lowest fracture toughness, in both orientations, is found for CrN. Among ten coherent interfaces of the five investigated nitrides the largest value of interfacial fracture toughness is recorded for the HfN/TiN interface in the (110) orientation.
Computational Evaluation of Adhesion and Mechanical Properties of Nanolayered Erosion-Resistant Coatings for Gas Turbines
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Bielawski, M., and Chen, K. (November 22, 2010). "Computational Evaluation of Adhesion and Mechanical Properties of Nanolayered Erosion-Resistant Coatings for Gas Turbines." ASME. J. Eng. Gas Turbines Power. April 2011; 133(4): 042102. https://doi.org/10.1115/1.4002158
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