Computational evaluation of adhesion and mechanical properties of nanolayered erosion-resistant coatings for gas turbines

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DOIResolve DOI: http://doi.org/10.1115/1.4002158
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TypeArticle
Journal titleJournal of Engineering for Gas Turbines and Power
ISSN0742-4795
Volume133
Issue4
Article number42102
Subject[110] direction; Bi-layer combinations; Brittle behavior; Bulk modulus; Cauchy pressure; Coherent interface; Computational evaluation; Cubic structure; Elastic coefficient; First-principles density functional theory; Interfacial fracture toughness; Metallic behaviors; Shear modulus; Transition metal nitrides; Work of adhesion; Young's Modulus; Adhesion; Coatings; Density functional theory; Elastic moduli; Erosion; Fracture; Fracture mechanics; Mechanical properties; Titanium nitride; Transition metals; Fracture toughness
AbstractA 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 C 11, C 12, and C 44, 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 C 12 - C 44 indicate brittle behavior for TiN, ZrN, and HfN and more metallic behavior for CrN and VN. The fracture toughness KIC and interfacial fracture toughness K IC Int for bilayer combinations of these five nitrides is calculated along the [100] and [110] directions. The largest K IC value is obtained for HfN (2.14 MPa m 1/2) in (100) orientation and for TiN (2.16 MPa m 1/2) 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 K IC Int=3.24 MPa m 1/2 is recorded for the HfN/TiN interface in the (110) orientation. Copyright © 2011 by ASME.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); Aerospace (AERO-AERO)
Peer reviewedYes
NPARC number21271375
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Record identifierc2f3ed04-2823-40ee-b47b-fde3c5b4baea
Record created2014-03-24
Record modified2016-05-09
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