中国物理B ›› 2020, Vol. 29 ›› Issue (2): 26401-026401.doi: 10.1088/1674-1056/ab6203

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Doping effects on the stacking fault energies of the γ' phase in Ni-based superalloys

Weijie Li(李伟节), Chongyu Wang(王崇愚)   

  1. 1 Department of Physics, Tsinghua University, Beijing 100084, China;
    2 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
  • 收稿日期:2019-06-07 修回日期:2019-12-13 出版日期:2020-02-05 发布日期:2020-02-05
  • 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. 2017YFB0701502).

Doping effects on the stacking fault energies of the γ' phase in Ni-based superalloys

Weijie Li(李伟节)1,2, Chongyu Wang(王崇愚)1   

  1. 1 Department of Physics, Tsinghua University, Beijing 100084, China;
    2 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
  • Received:2019-06-07 Revised:2019-12-13 Online:2020-02-05 Published:2020-02-05
  • 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. 2017YFB0701502).

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摘要： The doping effects on the stacking fault energies (SFEs), including the superlattice intrinsic stacking fault and superlattice extrinsic stacking fault, were studied by first principles calculation of the γ' phase in the Ni-based superalloys. The formation energy results show that the main alloying elements in Ni-based superalloys, such as Re, Cr, Mo, Ta, and W, prefer to occupy the Al-site in Ni3Al, Co shows a weak tendency to occupy the Ni-site, and Ru shows a weak tendency to occupy the Al-site. The SFE results show that Co and Ru could decrease the SFEs when added to fault planes, while other main elements increase SFEs. The double-packed superlattice intrinsic stacking fault energies are lower than superlattice extrinsic stacking fault energies when elements (except Co) occupy an Al-site. Furthermore, the SFEs show a symmetrical distribution with the location of the elements in the ternary model. A detailed electronic structure analysis of the Ru effects shows that SFEs correlated with not only the symmetry reduction of the charge accumulation but also the changes in structural energy.

关键词: stacking fault energy, site preference, Ni-based superalloys, electronic structure

Abstract: The doping effects on the stacking fault energies (SFEs), including the superlattice intrinsic stacking fault and superlattice extrinsic stacking fault, were studied by first principles calculation of the γ' phase in the Ni-based superalloys. The formation energy results show that the main alloying elements in Ni-based superalloys, such as Re, Cr, Mo, Ta, and W, prefer to occupy the Al-site in Ni3Al, Co shows a weak tendency to occupy the Ni-site, and Ru shows a weak tendency to occupy the Al-site. The SFE results show that Co and Ru could decrease the SFEs when added to fault planes, while other main elements increase SFEs. The double-packed superlattice intrinsic stacking fault energies are lower than superlattice extrinsic stacking fault energies when elements (except Co) occupy an Al-site. Furthermore, the SFEs show a symmetrical distribution with the location of the elements in the ternary model. A detailed electronic structure analysis of the Ru effects shows that SFEs correlated with not only the symmetry reduction of the charge accumulation but also the changes in structural energy.

Key words: stacking fault energy, site preference, Ni-based superalloys, electronic structure

中图分类号:  (Statistical mechanics of model systems (Ising model, Potts model, field-theory models, Monte Carlo techniques, etc.))

  • 64.60.De
61.72.Nn (Stacking faults and other planar or extended defects) 61.72.S- (Impurities in crystals) 61.82.Bg (Metals and alloys)