Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study

Lu, Baokun; Wang, Chong-Yu; Du, Z.

doi:10.1088/1674-1056/27/9/097102

Cited by 3 publications

(2 citation statements)

References 28 publications

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“…They also concluded that the so-called "rheniumeffect" cannot be the result of Re clustering and proposed that single Re atom is responsible for the strengthening effect. Lu et al [16] calculated the binding energy of Re-Re pairs, and the study showed that the second nearest neighbor Re-Re pair in γ-Ni phase is more stable under 0 K. Ding et al [17] studied the origin of Re effect on improving the mechanical properties of Ni-based superalloys. They demonstrated that the Re atoms tend to form Cottrell atmosphere at the interfacial dislocation core and stabilize the interfacial dislocation networks.…”

Section: Introductionmentioning

confidence: 99%

Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography*

Wang

et al. 2020

Chinese Phys. B

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The phase partition and site preference of Re atoms in a ternary Ni–Al–Re model alloy, including the electronic structure of different Re configurations, are investigated with first-principles calculations and atom probe tomography. The Re distribution of single, nearest neighbor (NN), next-nearest neighbor (NNN), and cluster configurations are respectively designed in the models with γ and γ′ phases. The results show that the Re atoms tend to entering γ′ phase and the Re atoms prefer to occupy the Al sites in γ′ phase. The Re cluster with a combination of NN and NNN Re–Re pair configuration is not preferred than the isolated Re atom in the Ni-based superalloys, and the configuration with isolated Re atom is more preferred in the system. Especially, the electronic states are analyzed and the energetic parameters are calculated. The electronic structure analyses show there exists strong Ni–Re electronic interaction and it is mainly contributed by the d–d hybridization. The characteristic features of the electronic states of the Re doping effects are also given. It is also found that Re atoms prefer the Al sites in γ′ side at the interface. The density of states at or near the Fermi level and the d–d hybridizations of NN Ni–Re are found to be important in the systems.

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Section: Introductionmentioning

confidence: 99%

Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography*

Wang

et al. 2020

Chinese Phys. B

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“…The currently popular theoretical method to calculate the site substitution behavior in ordered compounds is first-principles density functional theory (DFT) calculations using the Wagner-Schottky model. [13,14,18,[26][27][28][29][30][31] By adopting this method, our previous calculations [29] of the site occupancy of TM elements in Ni 3 Al indicated that the site behaviors of Fe, Co, Cu, Zn, Ru, Rh, Ag, Cd, and Ir are strongly related to the alloy composition at T = 0 K.…”

Section: Introductionmentioning

confidence: 99%

Dependence of mechanical properties on the site occupancy of ternary alloying elements in γ′-Ni₃Al: Ab initio description for shear and tensile deformation*

Wen¹,

Xie²,

Dong³

et al. 2020

Chinese Phys. B

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The site occupancy behavior of ternary alloying elements in γ′-Ni3Al (a key strengthening phase of commercial Ni-based single-crystal superalloys) can change with temperature and alloy composition owing to the effect of entropy. Using a total-energy method based on density functional theory, the dependence of tensile and shear behaviors on the site preference of alloying elements in γ′-Ni3Al were investigated in detail. Our results demonstrate that Fe, Ru, and Ir can significantly improve the ideal tensile and shear strength of the γ′ phase when occupying the Al site, with Ru resulting in the strongest enhancement. In contrast, elements with fully filled d orbitals (i.e., Cu, Zn, Ag, and Cd) are expected to reduce the ideal tensile and shear strength. The calculated stress–strain relationships of Ni3Al alloys indicate that none of the alloying elements can simultaneously increase the ideal strength of the γ′ phase for both Ni1-site and Ni2-site substitutions. In addition, the charge redistribution and the bond length of the alloying elements and host atoms during the tensile and shear processes are analyzed to unveil the underlying electronic mechanisms.

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Modeling antiphase boundary energies of Ni3Al-based alloys using automated density functional theory and machine learning

Chen

Tamm

Wang³

et al. 2022

npj Comput Mater

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Antiphase boundaries (APBs) are planar defects that play a critical role in strengthening Ni-based superalloys, and their sensitivity to alloy composition offers a flexible tuning parameter for alloy design. Here, we report a computational workflow to enable the development of sufficient data to train machine-learning (ML) models to automate the study of the effect of composition on the (111) APB energy in Ni3Al-based alloys. We employ ML to leverage this wealth of data and identify several physical properties that are used to build predictive models for the APB energy that achieve a cross-validation error of 0.033 J m−2. We demonstrate the transferability of these models by predicting APB energies in commercial superalloys. Moreover, our use of physically motivated features such as the ordering energy and stoichiometry-based features opens the way to using existing materials properties databases to guide superalloy design strategies to maximize the APB energy.

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Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study

Cited by 3 publications

References 28 publications

Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography*

Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography*

Dependence of mechanical properties on the site occupancy of ternary alloying elements in γ′-Ni₃Al: Ab initio description for shear and tensile deformation*

Modeling antiphase boundary energies of Ni3Al-based alloys using automated density functional theory and machine learning

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Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study

Cited by 3 publications

References 28 publications

Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography*

Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography*

Dependence of mechanical properties on the site occupancy of ternary alloying elements in γ′-Ni3Al: Ab initio description for shear and tensile deformation*

Modeling antiphase boundary energies of Ni3Al-based alloys using automated density functional theory and machine learning

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Dependence of mechanical properties on the site occupancy of ternary alloying elements in γ′-Ni₃Al: Ab initio description for shear and tensile deformation*