Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography

doi:10.1088/1674-1056/ab6587

Abstract The phase partition and site preference of Re atoms in a ternary Ni-Al-Re model alloy, including the electronic structure of different Re configurations, are investigated with first-principles calculations and atom probe tomography. The Re distribution of single, nearest neighbor (NN), next-nearest neighbor (NNN), and cluster configurations are respectively designed in the models with γ and γ' phases. The results show that the Re atoms tend to entering γ' phase and the Re atoms prefer to occupy the Al sites in γ' phase. The Re cluster with a combination of NN and NNN Re-Re pair configuration is not preferred than the isolated Re atom in the Ni-based superalloys, and the configuration with isolated Re atom is more preferred in the system. Especially, the electronic states are analyzed and the energetic parameters are calculated. The electronic structure analyses show there exists strong Ni-Re electronic interaction and it is mainly contributed by the d-d hybridization. The characteristic features of the electronic states of the Re doping effects are also given. It is also found that Re atoms prefer the Al sites in γ' side at the interface. The density of states at or near the Fermi level and the d-d hybridizations of NN Ni-Re are found to be important in the systems.

Keywords: Re distribution first-principles calculations atom probe tomography Ni-based superalloys

Received: 20 December 2019
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	31.15.ae	(Electronic structure and bonding characteristics)
	61.82.Bg	(Metals and alloys)

Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2017YFB0701503).

Corresponding Authors: Chongyu Wang
E-mail: cywang@mail.tsinghua.edu.cn

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Dianwu Wang(王殿武), Chongyu Wang(王崇愚), Tao Yu(于涛), Wenqing Liu(刘文庆) Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography 2020 Chin. Phys. B 29 043103

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Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography

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