中国物理B ›› 2017, Vol. 26 ›› Issue (9): 93102-093102.doi: 10.1088/1674-1056/26/9/093102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

First-principles study of solute diffusion in Ni3Al

Shaohua Liu(刘少华), Zi Li(李孜), Chongyu Wang(王崇愚)   

  1. 1 School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China;
    2 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
    3 Department of Physics, Tsinghua University, Beijing 100084, China
  • 收稿日期:2017-06-03 出版日期:2017-09-05 发布日期:2017-09-05
  • 通讯作者: Chongyu Wang E-mail:cywang@mail.tsinghua.edu.cn
  • 基金资助:

    Project supported by Beijing Municipality Science and Technology Commission, China (Grant No. D161100002416001) and the National Key R&D Program of China (Grant No. 2017YFB0701502).

First-principles study of solute diffusion in Ni3Al

Shaohua Liu(刘少华)1, Zi Li(李孜)2, Chongyu Wang(王崇愚)3   

  1. 1 School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China;
    2 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
    3 Department of Physics, Tsinghua University, Beijing 100084, China
  • Received:2017-06-03 Online:2017-09-05 Published:2017-09-05
  • Contact: Chongyu Wang E-mail:cywang@mail.tsinghua.edu.cn
  • Supported by:

    Project supported by Beijing Municipality Science and Technology Commission, China (Grant No. D161100002416001) and the National Key R&D Program of China (Grant No. 2017YFB0701502).

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摘要：

Using first-principles calculations in combination with Wagner-Schottky and kinetic Monte Carlo methods, the diffusion behaviors of solutes via various vacancy-mediated diffusion mechanisms in L12 γ'-Ni3Al were investigated. The formation energies of the point defects and the migration energies for solutes were calculated. Adding alloying elements can decrease the defect-formation energies of Nim Al, increase the defect-formation energies of AlNi, and have little effect on the formation energy of VNi. The migration energies of solutes are related with the site preference and the diffusion mechanism. The diffusion coefficients of Ni, Al, and solutes were calculated, and the concentration of antisite defects plays a crucial role in the elemental diffusion.

关键词: nickel-based superalloy, diffusion, Ni3Al, first-principles

Abstract:

Using first-principles calculations in combination with Wagner-Schottky and kinetic Monte Carlo methods, the diffusion behaviors of solutes via various vacancy-mediated diffusion mechanisms in L12 γ'-Ni3Al were investigated. The formation energies of the point defects and the migration energies for solutes were calculated. Adding alloying elements can decrease the defect-formation energies of Nim Al, increase the defect-formation energies of AlNi, and have little effect on the formation energy of VNi. The migration energies of solutes are related with the site preference and the diffusion mechanism. The diffusion coefficients of Ni, Al, and solutes were calculated, and the concentration of antisite defects plays a crucial role in the elemental diffusion.

Key words: nickel-based superalloy, diffusion, Ni3Al, first-principles

中图分类号:  (Ab initio calculations)

  • 31.15.A-
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 66.30.-h (Diffusion in solids)