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Research Papers: Gas Turbines: Manufacturing, Materials, and Metallurgy

Computational Evaluation of Adhesion and Mechanical Properties of Nanolayered Erosion-Resistant Coatings for Gas Turbines

[+] Author and Article Information
Mariusz Bielawski

Institute for Aerospace Research, National Research Council Canada, 1200 Montreal Road, Building M-17, Ottawa, ON, K1A 0R6, Canadamariusz.bielawski@nrc.gc.ca

Kuiying Chen

Institute for Aerospace Research, National Research Council Canada, 1200 Montreal Road, Building M-17, Ottawa, ON, K1A 0R6, Canadakuiying.chen@nrc.gc.ca

J. Eng. Gas Turbines Power 133(4), 042102 (Nov 22, 2010) (7 pages) doi:10.1115/1.4002158 History: Received April 22, 2010; Revised April 27, 2010; Published November 22, 2010; Online November 22, 2010

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 C11, C12, and C44, the ideal work of adhesion Wad, bulk modulus B, shear modulus G, and Young’s modulus E of transition metal nitrides with a cubic structure such as TiN, CrN, ZrN, VN, and HfN are calculated. Both the G/B ratio and Cauchy pressure C12C44 indicate brittle behavior for TiN, ZrN, and HfN and more metallic behavior for CrN and VN. The fracture toughness KIC and interfacial fracture toughness KICInt for bilayer combinations of these five nitrides is calculated along the [100] and [110] directions. The largest KIC value is obtained for HfN (2.14MPam1/2) in (100) orientation and for TiN (2.16MPam1/2) 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 KICInt=3.24MPam1/2 is recorded for the HfN/TiN interface in the (110) orientation.

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Figures

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Figure 1

The unit cell B1 for elastic modulus calculations

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Figure 2

The schematic model of the (100) interface between two different transition metal nitrides before and after atomic relaxation

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Figure 3

The effect of alloying additions on the calculated Young’s modulus for the Ti0.75X0.25C ceramics

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Figure 4

Calculated surface energy γ(J/m2) and fracture toughness Kc(MPa m1/2) for the Ti0.75X0.25C ceramics

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Figure 5

Trends in the ideal work of adhesion Wad and interfacial fracture toughness KICInt in the (100) direction

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Figure 6

Trends in the ideal work of adhesion Wad and interfacial fracture toughness KICInt in the (110) direction

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