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Effect of Re in γ phase, γ′γ′ phase and γ/γ′γ/γ′ interface of Ni-based single-crystal superalloys by Tao Zhu; Chong-yu Wang; Yong Gan is a Engineering article available to read on EtoBox.

Molecular dynamics (MD) within the framework of the embedded atom method and the first-principles discrete variational method (DVM) are both used to study the effect of Re in the c phase, the c 0 phase and the c=c 0 interface of Ni-based single-crystal superalloys. From the MD relaxation it is found that the c=c 0 interface only has two atomic configurations, i.e. a coherent region and a misfit dislocation region, and the "cage-like" misfit dislocation networks, consist of h1 1 0i{0 0 1} edge dislocations winding over the precipitate phase. The MD results also show that the substitution atom Re stabilizes both the c phase and the c 0 phase, and influences the degree of mismatch between c and c 0 . From the simulation results we find that Re atoms have a tendency to cluster in both the c phase and the c 0 phase. Based on the MD simulation we have chosen six clusters of the c=c 0 interface for the DVM study, in which the interatomic energy, the charge distribution, the partial density of states and the electron density difference are all calculated. It is found that a Re atom occupying either a Ni site in the c phase or an Al site in the c 0 phase can strongly enhance the bonding str

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Author
Tao Zhu; Chong-yu Wang; Yong Gan
Publisher
Elsevier Science; Elsevier ; Elsevier BV (ISSN 1359-6454)
Published
2010
Language
EN
Field
Engineering (Physical Sciences)