A first principles survey of γ/γ' interface strengthening by alloying elements in single crystal Ni-based superalloys

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DOIResolve DOI: http://doi.org/10.1016/j.msea.2003.09.009
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TypeArticle
Journal titleMaterials Science and Engineering A
Volume365
Issue1-2
Pages8084; # of pages: 5
SubjectFirst principles; Interface; Strengthening; Ni–base superalloys
AbstractThe strengthening effects induced by alloying elements on γ/γ′ interface in single crystal (SC) Ni–base superalloys have been investigated using first-principles quantum mechanics DMol3 calculations. The charge density difference indicates that a strong anisotropic bonding forms between the first-nearest alloying metal and Ni atoms due to alloying metal-d/Ni-d hybridization. The bond orders (BO) for a local environmental cluster are proposed and calculated to describe the cohesion and shear strength of γ/γ′ interface, respectively. Larger bond-order values represent stronger interfacial cohesion and shear strength. Our calculations show that alloying elements significantly increase the net vertical and horizontal bond-order values, with Mo yielding the most effective cohesive strength, while W yielding the most effective shear strength. A complete order of strengthening effects is presented for alloying elements that are typically added in SC superalloys.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Institute for Aerospace Research; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12339051
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Record identifierfe0d3154-fa64-40ea-b76b-f5e15b709740
Record created2009-09-11
Record modified2016-05-09
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