Effects of Re, Ta, and W in [110] (001) dislocation core of γ/γ' interface to Ni-based superalloys: First-principles study

doi:10.1088/1674-1056/abad26

中国物理B ›› 2020, Vol. 29 ›› Issue (9): 96101-096101.doi: 10.1088/1674-1056/abad26

Effects of Re, Ta, and W in [110] (001) dislocation core of γ/γ' interface to Ni-based superalloys: First-principles study

Chuanxi Zhu(朱传喜), Tao Yu(于涛)

Central Iron and Steel Research Institute, Beijing 100081, China

收稿日期:2020-06-21 修回日期:2020-08-03 接受日期:2020-08-07 出版日期:2020-09-05 发布日期:2020-09-05
通讯作者: Tao Yu E-mail:ytao012345@163.com
基金资助:
Project supported by the National Key Research and Development Program of China (Grant No. 2017YFB0701503).

Effects of Re, Ta, and W in [110] (001) dislocation core of γ/γ' interface to Ni-based superalloys: First-principles study

Chuanxi Zhu(朱传喜), Tao Yu(于涛)

Central Iron and Steel Research Institute, Beijing 100081, China

Received:2020-06-21 Revised:2020-08-03 Accepted:2020-08-07 Online:2020-09-05 Published:2020-09-05
Contact: Tao Yu E-mail:ytao012345@163.com
Supported by:
Project supported by the National Key Research and Development Program of China (Grant No. 2017YFB0701503).

摘要/Abstract

摘要： The strengthening effects of alloying elements Re, Ta, and W in the [110] (001) dislocation core of the γ/γ' interface are studied by first-principles calculations. From the level of energy the substitution formation energies and the migration energies of alloying elements are computed and from the level of electron the differential charge density (DCD) and the partial density of states (PDOSs) are computed. Alloying elements above are found to tend to substitute for Al sites γ' phase by analyzing the substitution formation energy. The calculation results for the migration energies of alloying elements indicate that the stability of the [110] (001) dislocation core is enhanced by adding Ta, W, and Re and the strengthening effect of Re is the strongest. Our results agree with the relevant experiments. The electronic structure analysis indicates that the electronic interaction between Re-nearest neighbor (NN) Ni is the strongest. The reason why the doped atoms have different strengthening effects in the [110] (001) dislocation core is explained at the level of electron.

关键词: Ni-based superalloys, dislocation structure, electronic structure, first-principles calculations

Abstract: The strengthening effects of alloying elements Re, Ta, and W in the [110] (001) dislocation core of the γ/γ' interface are studied by first-principles calculations. From the level of energy the substitution formation energies and the migration energies of alloying elements are computed and from the level of electron the differential charge density (DCD) and the partial density of states (PDOSs) are computed. Alloying elements above are found to tend to substitute for Al sites γ' phase by analyzing the substitution formation energy. The calculation results for the migration energies of alloying elements indicate that the stability of the [110] (001) dislocation core is enhanced by adding Ta, W, and Re and the strengthening effect of Re is the strongest. Our results agree with the relevant experiments. The electronic structure analysis indicates that the electronic interaction between Re-nearest neighbor (NN) Ni is the strongest. The reason why the doped atoms have different strengthening effects in the [110] (001) dislocation core is explained at the level of electron.

Key words: Ni-based superalloys, dislocation structure, electronic structure, first-principles calculations

中图分类号: (Metals and alloys)

61.82.Bg

31.15.A- (Ab initio calculations) 61.72.Lk (Linear defects: dislocations, disclinations) 31.15.ae (Electronic structure and bonding characteristics)

朱传喜, 于涛. Effects of Re, Ta, and W in [110] (001) dislocation core of γ/γ' interface to Ni-based superalloys: First-principles study[J]. 中国物理B, 2020, 29(9): 96101-096101.

Chuanxi Zhu(朱传喜), Tao Yu(于涛). Effects of Re, Ta, and W in [110] (001) dislocation core of γ/γ' interface to Ni-based superalloys: First-principles study[J]. Chin. Phys. B, 2020, 29(9): 96101-096101.

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Effects of Re, Ta, and W in [110] (001) dislocation core of γ/γ' interface to Ni-based superalloys: First-principles study

Effects of Re, Ta, and W in [110] (001) dislocation core of γ/γ' interface to Ni-based superalloys: First-principles study

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