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

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.

Keywords: Ni-based superalloys dislocation structure electronic structure first-principles calculations

Received: 21 June 2020
Revised: 03 August 2020
Accepted manuscript online: 07 August 2020

PACS:	61.82.Bg	(Metals and alloys)
	31.15.A-	(Ab initio calculations)
	61.72.Lk	(Linear defects: dislocations, disclinations)
	31.15.ae	(Electronic structure and bonding characteristics)

Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2017YFB0701503).

Corresponding Authors: Tao Yu
E-mail: ytao012345@163.com

Cite this article:

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 2020 Chin. Phys. B 29 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

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