中国物理B ›› 2016, Vol. 25 ›› Issue (6): 67104-067104.doi: 10.1088/1674-1056/25/6/067104

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First principles study of the diffusional phenomena across the clean and Re-doped γ-Ni/γ'-Ni3Al interface of Ni-based single crystal superalloy

Min Sun(孙敏), Chong-Yu Wang(王崇愚)   

  1. 1 Central Iron and Steel Research Institute, Beijing 100081, China;
    2 Department of Physics, Tsinghua University, Beijing 100084, China
  • 收稿日期:2016-04-03 修回日期:2016-04-14 出版日期:2016-06-05 发布日期:2016-06-05
  • 通讯作者: Chong-Yu Wang E-mail:cywang@mail.tsinghua.edu.cn
  • 基金资助:

    Project supported by National Basic Research Program of China (Grant No. 2011CB606402) and the National Natural Science Foundation of China (Grant No. 51071091).

First principles study of the diffusional phenomena across the clean and Re-doped γ-Ni/γ'-Ni3Al interface of Ni-based single crystal superalloy

Min Sun(孙敏)1, Chong-Yu Wang(王崇愚)1,2   

  1. 1 Central Iron and Steel Research Institute, Beijing 100081, China;
    2 Department of Physics, Tsinghua University, Beijing 100084, China
  • Received:2016-04-03 Revised:2016-04-14 Online:2016-06-05 Published:2016-06-05
  • Contact: Chong-Yu Wang E-mail:cywang@mail.tsinghua.edu.cn
  • Supported by:

    Project supported by National Basic Research Program of China (Grant No. 2011CB606402) and the National Natural Science Foundation of China (Grant No. 51071091).

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摘要：

Density functional theory calculations in conjunction with the climbing images nudged elastic band method are conducted to study the diffusion phenomena of the Ni-based single crystal superalloys. We focus our attention on the diffusion processes of the Ni and Al atoms in the γ and γ ' phases along the direction perpendicular to the interface. The diffusion mechanisms and the expressions of the diffusion coefficients are presented. The vacancy formation energies, the migration energies, and the activation energies for the diffusing Ni and Al atoms are estimated, and these quantities display the expected and clear transition zones in the vicinity of the interface of about 3-7 (002) layers. The local density-of-states profiles of atoms in each (002) layer in the γ and γ ' phases and the partial density-of-states curves of Re and some of its nearest-neighbor atoms are also presented to explore the electronic effect of the diffusion behavior.

关键词: diffusion, interface, Ni-based superalloy, First-principles calculation

Abstract:

Density functional theory calculations in conjunction with the climbing images nudged elastic band method are conducted to study the diffusion phenomena of the Ni-based single crystal superalloys. We focus our attention on the diffusion processes of the Ni and Al atoms in the γ and γ ' phases along the direction perpendicular to the interface. The diffusion mechanisms and the expressions of the diffusion coefficients are presented. The vacancy formation energies, the migration energies, and the activation energies for the diffusing Ni and Al atoms are estimated, and these quantities display the expected and clear transition zones in the vicinity of the interface of about 3-7 (002) layers. The local density-of-states profiles of atoms in each (002) layer in the γ and γ ' phases and the partial density-of-states curves of Re and some of its nearest-neighbor atoms are also presented to explore the electronic effect of the diffusion behavior.

Key words: diffusion, interface, Ni-based superalloy, First-principles calculation

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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71.15.-m (Methods of electronic structure calculations) 71.55.Ak (Metals, semimetals, and alloys)