Influence of metallic and oxide intermediate layers on adhesive properties of Ti3Al/Al2O3 interface A. V. Bakulin, S. S. Kulkov, S. E. Kulkova
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ArticleContent type: Текст Media type: электронный Subject(s): адгезия | химическая связь | электронное строение | теория функционала плотностиGenre/Form: статьи в журналах Online resources: Click here to access online
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Russian physics journal Vol. 64, № 4. P. 590-598Abstract: Using the projector augmented-wave method within the electron density functional theory, a systematic study of the atomic and electronic structure of the α2-Ti3Al/α-Al2O3(0001) interface with intermediate metallic (Nb, Mo, Ni, Re) and oxide (Nb2O5, MoO3) layers is performed. The work of separation at the interfaces in dependence on a cleavage plane is calculated. It is shown that high values of adhesion energy obtained at the interface with the O-terminated α-Al2O3 decrease at the α2-Ti3Al/Me interface but remain high at the Me/α-Al2O3(0001)O interface due to a large ionic contribution to the chemical bonding mechanism. The influence of the impurity oxide layers on the adhesive properties of the alloy–oxide interface is also discussed. The results obtained indicate the fracture to occur in the impurity oxide.
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Using the projector augmented-wave method within the electron density functional theory, a systematic study of the atomic and electronic structure of the α2-Ti3Al/α-Al2O3(0001) interface with intermediate metallic (Nb, Mo, Ni, Re) and oxide (Nb2O5, MoO3) layers is performed. The work of separation at the interfaces in dependence on a cleavage plane is calculated. It is shown that high values of adhesion energy obtained at the interface with the O-terminated α-Al2O3 decrease at the α2-Ti3Al/Me interface but remain high at the Me/α-Al2O3(0001)O interface due to a large ionic contribution to the chemical bonding mechanism. The influence of the impurity oxide layers on the adhesive properties of the alloy–oxide interface is also discussed. The results obtained indicate the fracture to occur in the impurity oxide.
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