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

doi:10.1088/1674-1056/ab6587

中国物理B ›› 2020, Vol. 29 ›› Issue (4): 43103-043103.doi: 10.1088/1674-1056/ab6587

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

Dianwu Wang(王殿武), Chongyu Wang(王崇愚), Tao Yu(于涛), Wenqing Liu(刘文庆)

1 Central Iron and Steel Research Institute,Beijing 100081,China;
2 Department of Physics,Tsinghua University,Beijing 100084,China;
3 Key Laboratory for Microstructures,Shanghai University,Shanghai 200444,China

收稿日期:2019-12-20 出版日期:2020-04-05 发布日期:2020-04-05
通讯作者: Chongyu Wang E-mail:cywang@mail.tsinghua.edu.cn
基金资助:
Project supported by the National Key Research and Development Program of China (Grant No. 2017YFB0701503).

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

Dianwu Wang(王殿武)¹, Chongyu Wang(王崇愚)^1,2, Tao Yu(于涛)¹, Wenqing Liu(刘文庆)³

1 Central Iron and Steel Research Institute,Beijing 100081,China;
2 Department of Physics,Tsinghua University,Beijing 100084,China;
3 Key Laboratory for Microstructures,Shanghai University,Shanghai 200444,China

Received:2019-12-20 Online:2020-04-05 Published:2020-04-05
Contact: Chongyu Wang E-mail:cywang@mail.tsinghua.edu.cn
Supported by:
Project supported by the National Key Research and Development Program of China (Grant No. 2017YFB0701503).

摘要/Abstract

摘要： 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.

关键词: Re distribution, first-principles calculations, atom probe tomography, Ni-based superalloys

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.

Key words: Re distribution, first-principles calculations, atom probe tomography, Ni-based superalloys

中图分类号: (Ab initio calculations)

31.15.A-

31.15.ae (Electronic structure and bonding characteristics) 61.82.Bg (Metals and alloys)

王殿武, 王崇愚, 于涛, 刘文庆. Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography[J]. 中国物理B, 2020, 29(4): 43103-043103.

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[J]. Chin. Phys. B, 2020, 29(4): 43103-043103.

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

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

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